ChemSpider 2D Image | 2-Chloro-N-methylethanamine | C3H8ClN

2-Chloro-N-methylethanamine

  • Molecular FormulaC3H8ClN
  • Average mass93.555 Da
  • Monoisotopic mass93.034531 Da
  • ChemSpider ID19449

More details:

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

(2-Chloro-ethyl)-methyl-amine
2-Chlor-N-methylethanamin [German] [ACD/IUPAC Name]
2-Chloro-N-methylethanamine [ACD/IUPAC Name]
2-Chloro-N-méthyléthanamine [French] [ACD/IUPAC Name]
32315-92-7 [RN]
Ethanamine, 2-chloro-N-methyl- [ACD/Index Name]
(2-chloroehtyl)methyl amine
(2-chloroethyl)(methyl)amine
(2-chloroethyl)methylamine
(2-chloro-ethyl)methyl-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 110.3±23.0 °C at 760 mmHg
    Vapour Pressure: 23.8±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.9±3.0 kJ/mol
    Flash Point: 20.5±22.6 °C
    Index of Refraction: 1.411
    Molar Refractivity: 24.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.17
    ACD/LogD (pH 5.5): -2.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.30
    Polar Surface Area: 12 Å2
    Polarizability: 9.7±0.5 10-24cm3
    Surface Tension: 24.2±3.0 dyne/cm
    Molar Volume: 98.3±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  25.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.028e+005
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7151e+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 :   7.78E-006  atm-m3/mole
   Group Method:   4.66E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.671E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -3.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7454
   Biowin2 (Non-Linear Model)     :   0.7186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5674
   Biowin6 (MITI Non-Linear Model):   0.4451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9711
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.15E+003 Pa (23.6 mm Hg)
  Log Koa (Koawin est  ): 4.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-010 
       Octanol/air (Koa) model:  2.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.44E-008 
       Mackay model           :  7.63E-008 
       Octanol/air (Koa) model:  2.29E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8284 E-12 cm3/molecule-sec
      Half-Life =     2.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.59
      Log Koc:  1.659 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1216  hours   (50.68 days)
    Half-Life from Model Lake : 1.335E+004  hours   (556.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.11            53.2         1000       
   Water     43.1            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 401 hr

    Click to predict properties on the Chemicalize site


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