ChemSpider 2D Image | 1-(3',5'-Dichloro-4-biphenylyl)methanamine | C13H11Cl2N

1-(3',5'-Dichloro-4-biphenylyl)methanamine

  • Molecular FormulaC13H11Cl2N
  • Average mass252.139 Da
  • Monoisotopic mass251.026855 Da
  • ChemSpider ID3789163

More details:

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

[1,1'-Biphenyl]-4-methanamine, 3',5'-dichloro- [ACD/Index Name]
1-(3',5'-Dichlor-4-biphenylyl)methanamin [German] [ACD/IUPAC Name]
1-(3',5'-Dichloro-4-biphenylyl)methanamine [ACD/IUPAC Name]
1-(3',5'-Dichloro-4-biphénylyl)méthanamine [French] [ACD/IUPAC Name]
1-(3',5'-dichlorobiphenyl-4-yl)methanamine
[4-(3,5-Dichlorophenyl)Phenyl]Methylamine Hydrochloride
518357-39-6 [RN]
736132-05-1 [RN]
C-(3',5'-Dichloro-biphenyl-4-yl)-methylamine 1HCl salt

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

MFCD02089425 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 384.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.2±26.5 °C
Index of Refraction: 1.613
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.36
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 64.16
Polar Surface Area: 26 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 198.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.24E-006  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  70.73
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -5.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4165
   Biowin2 (Non-Linear Model)     :   0.0295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0095
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4665
 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):  0.00795 Pa (5.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.00307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0135 
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5280 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.855E+004
      Log Koc:  4.586 

 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 = 2.474 (BCF = 298)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.604E+004  hours   (1502 days)
    Half-Life from Model Lake : 3.933E+005  hours   (1.639E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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           7.66         1000       
   Water     13              900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  4.07            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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