ChemSpider 2D Image | [2-amino-1-(2-chlorophenyl)ethyl]diethylamine | C12H19ClN2

[2-amino-1-(2-chlorophenyl)ethyl]diethylamine

  • Molecular FormulaC12H19ClN2
  • Average mass226.746 Da
  • Monoisotopic mass226.123672 Da
  • ChemSpider ID3025530

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

[2-amino-1-(2-chlorophenyl)ethyl]diethylamine
1-(2-Chlorophenyl)-N1,N1-diethyl-1,2-ethanediamine [ACD/IUPAC Name]
1-(2-Chlorophényl)-N1,N1-diéthyl-1,2-éthanediamine [French] [ACD/IUPAC Name]
1-(2-Chlorophenyl)-N1,N1-diethylethane-1,2-diamine
1-(2-Chlorphenyl)-N1,N1-diethyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
1,2-Ethanediamine, 1-(2-chlorophenyl)-N1,N1-diethyl- [ACD/Index Name]
851169-07-8 [RN]
N-[2-amino-1-(2-chlorophenyl)ethyl]-N,N-diethylamine
[851169-07-8] [RN]
1-(2-Chlorophenyl)-N*1*,N*1*-diethylethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12542124 [DBID]
MFCD06655069 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 283.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 125.5±23.2 °C
    Index of Refraction: 1.540
    Molar Refractivity: 66.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 1.27
    ACD/KOC (pH 7.4): 13.90
    Polar Surface Area: 29 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 211.9±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000396  (Modified Grain method)
    Subcooled liquid VP: 0.00144 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):  3371
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6940.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.505E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4057
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1644
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8936
 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):  0.192 Pa (0.00144 mm Hg)
  Log Koa (Koawin est  ): 9.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-005 
       Octanol/air (Koa) model:  0.00238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000564 
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.16 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.2332 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9468
      Log Koc:  3.976 

 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 = 1.086 (BCF = 12.19)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.676E+006  hours   (6.984E+004 days)
    Half-Life from Model Lake : 1.828E+007  hours   (7.619E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.00435         1.84         1000       
   Water     18.4            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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