ChemSpider 2D Image | 4-Phenyl-1-butanol | C10H14O

4-Phenyl-1-butanol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID69340

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Butanol, 4-phenyl-
1-Butanol, 4-phenyl- (8CI)
222-128-8 [EINECS]
4-Phenyl-1-butanol [ACD/IUPAC Name]
4-Phenyl-1-butanol [German] [ACD/IUPAC Name]
4-Phényl-1-butanol [French] [ACD/IUPAC Name]
4-phenylbutan-1-ol
Benzenebutanol [ACD/Index Name]
[3360-41-6]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

184756_ALDRICH [DBID]
78215_FLUKA [DBID]
AI3-11560 [DBID]
MFCD00002971 [DBID]
NCIOpen2_000492 [DBID]
NSC 71383 [DBID]
NSC71383 [DBID]
ZINC01677105 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 258.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 114.3±17.3 °C
Index of Refraction: 1.522
Molar Refractivity: 46.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.83
ACD/KOC (pH 5.5): 404.95
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.83
ACD/KOC (pH 7.4): 404.95
Polar Surface Area: 20 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 152.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55
    Log Kow (Exper. database match) =  2.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    BP  (exp database):  140 @ 14 mm Hg deg C
    Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2411
       log Kow used: 2.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1099.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-007  atm-m3/mole
   Group Method:   2.03E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (exp database)
  Log Kaw used:  -4.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5600
   Biowin6 (MITI Non-Linear Model):   0.7227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6661
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 7.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9809 E-12 cm3/molecule-sec
      Half-Life =     0.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.27
      Log Koc:  1.992 

 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 = 0.459 (BCF = 2.881)
       log Kow used: 2.35 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3536  hours   (147.3 days)
    Half-Life from Model Lake : 3.868E+004  hours   (1612 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            19.8         1000       
   Water     25.5            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 509 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.55
    Log Kow (Exper. database match) =  2.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00156  (Modified Grain method)
    BP  (exp database):  140 @ 14 mm Hg deg C
    Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2411
       log Kow used: 2.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1099.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-007  atm-m3/mole
   Group Method:   2.03E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (exp database)
  Log Kaw used:  -4.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0175
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9743  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6968  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5600
   Biowin6 (MITI Non-Linear Model):   0.7227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6661
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 7.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9809 E-12 cm3/molecule-sec
      Half-Life =     0.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.27
      Log Koc:  1.992 

 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 = 0.459 (BCF = 2.881)
       log Kow used: 2.35 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3536  hours   (147.3 days)
    Half-Life from Model Lake : 3.868E+004  hours   (1612 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            19.8         1000       
   Water     25.5            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 509 hr




                    

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