ChemSpider 2D Image | N-(2-Chloroethyl)-N-ethyl-3-methylaniline | C11H16ClN

N-(2-Chloroethyl)-N-ethyl-3-methylaniline

  • Molecular FormulaC11H16ClN
  • Average mass197.704 Da
  • Monoisotopic mass197.097122 Da
  • ChemSpider ID81012

More details:

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

22564-43-8 [RN]
777369 [Beilstein]
Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl- [ACD/Index Name]
G2N2&R C1 [WLN]
N-(2-Chlorethyl)-N-ethyl-3-methylanilin [German] [ACD/IUPAC Name]
N-(2-Chloroethyl)-N-ethyl-3-methylaniline [ACD/IUPAC Name]
N-(2-Chloroéthyl)-N-éthyl-3-méthylaniline [French] [ACD/IUPAC Name]
N-(2-Chloroethyl)-N-ethyl-3-methylbenzenamine
(2-Chloroethyl)ethyl(3-methylphenyl)amine
[22564-43-8] [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 287.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 127.8±22.6 °C
Index of Refraction: 1.545
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 138.24
ACD/KOC (pH 5.5): 917.64
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 334.16
ACD/KOC (pH 7.4): 2218.17
Polar Surface Area: 3 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 188.1±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00471  (Modified Grain method)
    Subcooled liquid VP: 0.00709 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):  18.88
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.775 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.490E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -2.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3914
   Biowin2 (Non-Linear Model)     :   0.0357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2632
   Biowin6 (MITI Non-Linear Model):   0.0714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0085
 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):  0.945 Pa (0.00709 mm Hg)
  Log Koa (Koawin est  ): 6.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-006 
       Octanol/air (Koa) model:  9.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000115 
       Mackay model           :  0.000254 
       Octanol/air (Koa) model:  7.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5531 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  859.6
      Log Koc:  2.934 

 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 = 2.345 (BCF = 221.1)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.46  hours
    Half-Life from Model Lake :      286.5  hours   (11.94 days)

 Removal In Wastewater Treatment:
    Total removal:              29.68  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.20  percent
    Total to Air:                2.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0676          1.21         1000       
   Water     14.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  3.01            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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