ChemSpider 2D Image | benzylbis(2-chloroethyl)amine | C11H15Cl2N

benzylbis(2-chloroethyl)amine

  • Molecular FormulaC11H15Cl2N
  • Average mass232.150 Da
  • Monoisotopic mass231.058151 Da
  • ChemSpider ID5715

More details:

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

55-51-6 [RN]
Benzenemethanamine, N,N-bis(2-chloroethyl)- [ACD/Index Name]
benzylbis(2-chloroethyl)amine
N,N-BIS(2-CHLOROETHYL)BENZENEMETHANAMINE
N,N-Bis(2-chloroethyl)benzylamine
N-Benzyl-2-chlor-N-(2-chlorethyl)ethanamin [German] [ACD/IUPAC Name]
N-Benzyl-2-chloro-N-(2-chloroethyl)ethanamine [ACD/IUPAC Name]
N-Benzyl-2-chloro-N-(2-chloroéthyl)éthanamine [French] [ACD/IUPAC Name]
10429-82-0 [RN]
2-chloro-N-(2-chloroethyl)-N-(phenylmethyl)ethanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JDX1MEP6TI [DBID]
10429-82-0 , 55-51-6 [DBID]
BRN 2099546 [DBID]
TL 695 [DBID]
UNII:JDX1MEP6TI [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 242.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 100.5±21.8 °C
    Index of Refraction: 1.538
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 67.65
    ACD/KOC (pH 5.5): 701.97
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.63
    ACD/KOC (pH 7.4): 732.89
    Polar Surface Area: 3 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 39.5±3.0 dyne/cm
    Molar Volume: 201.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000362  (Modified Grain method)
    Subcooled liquid VP: 0.000856 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):  519.6
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.128E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -4.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3371
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1070  (months      )
   Biowin4 (Primary Survey Model) :   3.0285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1219
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4304
 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):  0.114 Pa (0.000856 mm Hg)
  Log Koa (Koawin est  ): 7.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000949 
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6584 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7951
      Log Koc:  3.900 

 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 = 1.792 (BCF = 61.97)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1385  hours   (57.69 days)
    Half-Life from Model Lake : 1.523E+004  hours   (634.7 days)

 Removal In Wastewater Treatment:
    Total removal:               8.37  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.297           12.4         1000       
   Water     14.8            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.664           1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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