ChemSpider 2D Image | N-(2-Chlorobenzyl)-1,2-ethanediamine | C9H13ClN2

N-(2-Chlorobenzyl)-1,2-ethanediamine

  • Molecular FormulaC9H13ClN2
  • Average mass184.666 Da
  • Monoisotopic mass184.076721 Da
  • ChemSpider ID21197

More details:

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

1,2-Ethanediamine, N1-[(2-chlorophenyl)methyl]- [ACD/Index Name]
6241-46-9 [RN]
N-(2-Chlorbenzyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)ethane-1,2-diamine
(2-aminoethyl)[(2-chlorophenyl)methyl]amine
[6241-46-9] [RN]
1,2-ethanediamine, N-[(2-chlorophenyl)methyl]
1,2-ethanediamine, N-[(2-chlorophenyl)methyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0639400 [DBID]
MFCD01726880 [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: 292.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 130.8±21.8 °C
    Index of Refraction: 1.556
    Molar Refractivity: 52.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): -1.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.11
    Polar Surface Area: 38 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 163.2±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00158  (Modified Grain method)
    Subcooled liquid VP: 0.00475 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):  5.028e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2437e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.636E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7849
   Biowin2 (Non-Linear Model)     :   0.6435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6334  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3115
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4513
 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):  0.633 Pa (0.00475 mm Hg)
  Log Koa (Koawin est  ): 9.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-006 
       Octanol/air (Koa) model:  0.0007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.000379 
       Octanol/air (Koa) model:  0.053 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7253 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2278
      Log Koc:  3.357 

 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 = 0.224 (BCF = 1.674)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.85E+006  hours   (2.438E+005 days)
    Half-Life from Model Lake : 6.382E+007  hours   (2.659E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.00167         2.22         1000       
   Water     38.1            900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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