ChemSpider 2D Image | 4-Chloro-N-ethylaniline | C8H10ClN

4-Chloro-N-ethylaniline

  • Molecular FormulaC8H10ClN
  • Average mass155.625 Da
  • Monoisotopic mass155.050171 Da
  • ChemSpider ID510981

More details:

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

13519-75-0 [RN]
4-Chlor-N-ethylanilin [German] [ACD/IUPAC Name]
4-Chloro-N-ethylaniline [ACD/IUPAC Name]
4-Chloro-N-éthylaniline [French] [ACD/IUPAC Name]
4-Chloro-N-ethylbenzenamine
Benzenamine, 4-chloro-N-ethyl- [ACD/Index Name]
MFCD00018594 [MDL number]
N-(4-Chlorophenyl)-N-ethylamine
p-Chloro-N-ethylaniline
(4-chlorophenyl)ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00397578 [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: 256.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 108.9±19.8 °C
Index of Refraction: 1.575
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 83.03
ACD/KOC (pH 5.5): 801.02
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.20
ACD/KOC (pH 7.4): 879.84
Polar Surface Area: 12 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 137.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.132  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  315.5
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  884.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.568E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -3.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2573
   Biowin2 (Non-Linear Model)     :   0.0421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1803
   Biowin6 (MITI Non-Linear Model):   0.0770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2793
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 6.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  8.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  6.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3084 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  194.2
      Log Koc:  2.288 

 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 = 1.424 (BCF = 26.57)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        179  hours   (7.458 days)
    Half-Life from Model Lake :       2057  hours   (85.72 days)

 Removal In Wastewater Treatment:
    Total removal:               4.32  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.521           12           1000       
   Water     20.8            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.282           8.1e+003     0          
     Persistence Time: 979 hr

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