Biphenyl

Names and Identifiers

Names and Synonyms
Database ID(s)

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1,1'-Biphenyl

1,1-BIPHENYL

270-059-7 [EINECS]

4,4′-biphenyl

68409-73-4 [RN]

bibenzene [Wiki]

Biphenyl [Wiki] [ACD/IUPAC Name]

Biphényl

diphenyl [Wiki]

1,1'-Diphenyl

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

CHEBI:17097 [DBID]

297208_SIGMA [DBID]

35800_RIEDEL [DBID]

442487_SUPELCO [DBID]

AI3-00036 [DBID]

B34656_SIAL [DBID]

bmse000506 [DBID]

c0371 [DBID]

C06588 [DBID]

Caswell No. 087 [DBID]

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Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

70 °C Tokyo Chemical Industry Ltd

69-72 deg C (69-72 °C) Alfa Aesar

Experimental Boiling Point:

254-255 deg C (254-255 °C) Alfa Aesar

489 F (253.8889 °C) NIOSH

254 °C Food and Agriculture Organization of the United Nations

Experimental Ionization Potent:

7.95 Ev NIOSH
Experimental Vapor Pressure:

0.005 mmHg NIOSH
Experimental LogP:

4.01 Egon Willighagen

Experimental Flash Point:

113 deg C (113 °C) Alfa Aesar

235 F (112.7778 °C) NIOSH

Experimental Solubility:

Insoluble NIOSH

Soluble in alcohol and ether Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

68-70 deg C (68-70 °C) J and K Scientific

70 °C Tokyo Chemical Industry Ltd

70 deg C (70 °C) Tokyo Chemical Industry Ltd

Miscellaneous

Appearance:

Colorless to pale-yellow solid with a pleasant, characteristic odor. [fungicide] NIOSH

White to light brown leaflet solid, Pungent green aroma, rose-like upon dilution Food and Agriculture Organization of the United Nations

Safety:

WARNING: Irritates lungs, eyes, skin Alfa Aesar

First-Aid:

Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH

Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH

Symptoms:

Irritation eyes, throat; headache, nausea, lassitude (weakness, exhaustion), numb limbs; liver damage NIOSH

Target Organs:

Eyes, respiratory system, liver, central nervous system NIOSH
Incompatibility:

Oxidizers NIOSH

Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash (molten), Quick drench (molten) NIOSH

Exposure Limits:

NIOSH REL : TWA 1 mg/m 3 (0.2 ppm) OSHA PEL : TWA 1 mg/m 3 (0.2 ppm) NIOSH

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.091	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.09	ACD/LogD (pH 7.4):	4.09
ACD/BCF (pH 5.5):	757.59	ACD/BCF (pH 7.4):	757.59
ACD/KOC (pH 5.5):	4005.90	ACD/KOC (pH 7.4):	4005.90
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.571	Molar Refractivity:	50.845 cm³
Molar Volume:	154.718 cm³	Polarizability:	20.156 10^-24cm³
Surface Tension:	36.6319999694824 dyne/cm	Density:	0.997 g/cm³
Flash Point:	105.492 °C	Enthalpy of Vaporization:	47.552 kJ/mol
Boiling Point:	257.956 °C at 760 mmHg	Vapour Pressure:	0.0230000000447035 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.76
    Log Kow (Exper. database match) =  3.98
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C
    BP  (exp database):  257 deg C
    VP  (exp database):  8.93E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.01
       log Kow used: 3.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.94 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9723 mg/L
    Wat Sol (Exper. database match) =  6.94
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-004  atm-m3/mole
   Group Method:   4.25E-004  atm-m3/mole
   Exper Database: 3.08E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (exp database)
  Log Kaw used:  -1.900  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  6.150

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.3263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4914
     BioHC Half-Life (days)     :  31.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19 Pa (0.00893 mm Hg)
  Log Koa (Exp database): 6.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  3.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.1E-005 
       Mackay model           :  0.000202 
       Octanol/air (Koa) model:  2.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7747 E-12 cm3/molecule-sec
      Half-Life =     1.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.365 (BCF = 231.5)
       log Kow used: 3.98 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.628  hours
    Half-Life from Model Lake :      143.7  hours   (5.988 days)

 Removal In Wastewater Treatment:
    Total removal:              36.65  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.48  percent
    Total to Air:                8.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.39            35.7         1000       
   Water     17.6            360          1000       
   Soil      76.9            720          1000       
   Sediment  2.14            3.24e+003    0          
     Persistence Time: 443 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.76
    Log Kow (Exper. database match) =  3.98
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C
    BP  (exp database):  257 deg C
    VP  (exp database):  8.93E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.01
       log Kow used: 3.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.94 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9723 mg/L
    Wat Sol (Exper. database match) =  6.94
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-004  atm-m3/mole
   Group Method:   4.25E-004  atm-m3/mole
   Exper Database: 3.08E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (exp database)
  Log Kaw used:  -1.900  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  6.150

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.3263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4914
     BioHC Half-Life (days)     :  31.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19 Pa (0.00893 mm Hg)
  Log Koa (Exp database): 6.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  3.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.1E-005 
       Mackay model           :  0.000202 
       Octanol/air (Koa) model:  2.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7747 E-12 cm3/molecule-sec
      Half-Life =     1.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.365 (BCF = 231.5)
       log Kow used: 3.98 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.628  hours
    Half-Life from Model Lake :      143.7  hours   (5.988 days)

 Removal In Wastewater Treatment:
    Total removal:              36.65  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.48  percent
    Total to Air:                8.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.39            35.7         1000       
   Water     17.6            360          1000       
   Soil      76.9            720          1000       
   Sediment  2.14            3.24e+003    0          
     Persistence Time: 443 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.76
    Log Kow (Exper. database match) =  3.98
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C
    BP  (exp database):  257 deg C
    VP  (exp database):  8.93E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.01
       log Kow used: 3.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.94 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9723 mg/L
    Wat Sol (Exper. database match) =  6.94
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-004  atm-m3/mole
   Group Method:   4.25E-004  atm-m3/mole
   Exper Database: 3.08E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (exp database)
  Log Kaw used:  -1.900  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  6.150

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.3263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4914
     BioHC Half-Life (days)     :  31.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19 Pa (0.00893 mm Hg)
  Log Koa (Exp database): 6.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  3.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.1E-005 
       Mackay model           :  0.000202 
       Octanol/air (Koa) model:  2.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7747 E-12 cm3/molecule-sec
      Half-Life =     1.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.365 (BCF = 231.5)
       log Kow used: 3.98 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.628  hours
    Half-Life from Model Lake :      143.7  hours   (5.988 days)

 Removal In Wastewater Treatment:
    Total removal:              36.65  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.48  percent
    Total to Air:                8.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.39            35.7         1000       
   Water     17.6            360          1000       
   Soil      76.9            720          1000       
   Sediment  2.14            3.24e+003    0          
     Persistence Time: 443 hr

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