ChemSpider 2D Image | 3',5'-Dichloro-4-biphenylamine | C12H9Cl2N

3',5'-Dichloro-4-biphenylamine

  • Molecular FormulaC12H9Cl2N
  • Average mass238.113 Da
  • Monoisotopic mass237.011200 Da
  • ChemSpider ID8140317

More details:

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

[1,1'-Biphenyl]-4-amine, 3',5'-dichloro- [ACD/Index Name]
3',5'-Dichlor-4-biphenylamin [German] [ACD/IUPAC Name]
3',5'-Dichloro-4-biphenylamine [ACD/IUPAC Name]
3',5'-Dichloro-4-biphénylamine [French] [ACD/IUPAC Name]
3',5'-Dichlorobiphenyl-4-amine
405058-01-7 [RN]
4-AMINO-3',5'-DICHLOROBIPHENYL
MFCD06796293 [MDL number]
[405058-01-7] [RN]
3',5'-Dichloro-[1,1'-biphenyl]-4-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 370.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±23.7 °C
Index of Refraction: 1.636
Molar Refractivity: 64.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 968.20
ACD/KOC (pH 5.5): 4715.61
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1011.06
ACD/KOC (pH 7.4): 4924.36
Polar Surface Area: 26 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 180.9±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-006  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  8.187
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4898 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.03E-008  atm-m3/mole
   Group Method:   1.25E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -5.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0356
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1248  (months      )
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0841
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9143
 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):  0.00787 Pa (5.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.0747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0495 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4437
      Log Koc:  3.647 

 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 = 2.479 (BCF = 301.5)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7229  hours   (301.2 days)
    Half-Life from Model Lake : 7.899E+004  hours   (3291 days)

 Removal In Wastewater Treatment:
    Total removal:              36.34  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           5.46         1000       
   Water     12.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  5               1.3e+004     0          
     Persistence Time: 1.86e+003 hr

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