ChemSpider 2D Image | 4,4'-Bis(chloromethyl)biphenyl | C14H12Cl2

4,4'-Bis(chloromethyl)biphenyl

  • Molecular FormulaC14H12Cl2
  • Average mass251.151 Da
  • Monoisotopic mass250.031601 Da
  • ChemSpider ID66881

More details:

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

1,1'-Biphenyl, 4,4'-bis(chloromethyl)- [ACD/Index Name]
1667-10-3 [RN]
216-784-4 [EINECS]
4,4'-Bis(chlormethyl)biphenyl [German] [ACD/IUPAC Name]
4,4'-Bis(chloromethyl)-1,1'-biphenyl
4,4'-Bis(chloromethyl)biphenyl [ACD/IUPAC Name]
4,4'-Bis(chlorométhyl)biphényle [French] [ACD/IUPAC Name]
MFCD00674019 [MDL number]
[1667-10-3] [RN]
1-(chloromethyl)-4-[4-(chloromethyl)phenyl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

448753_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC74077 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 380.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 196.3±19.8 °C
Index of Refraction: 1.585
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1907.53
ACD/KOC (pH 5.5): 7758.17
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1907.53
ACD/KOC (pH 7.4): 7758.17
Polar Surface Area: 0 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 210.1±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-006  (Modified Grain method)
    Subcooled liquid VP: 4.38E-005 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):  0.6172
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14256 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-005  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.662E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -2.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4052
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2978  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0785
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0287
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00584 Pa (4.38E-005 mm Hg)
  Log Koa (Koawin est  ): 7.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000514 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0182 
       Mackay model           :  0.0395 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1082 E-12 cm3/molecule-sec
      Half-Life =     2.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.121E+004
      Log Koc:  4.787 

 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 = 3.427 (BCF = 2672)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      398.1  hours   (16.59 days)
    Half-Life from Model Lake :       4476  hours   (186.5 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.50  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       0.719           50.3         1000       
   Water     8.24            900          1000       
   Soil      51              1.8e+003     1000       
   Sediment  40.1            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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