ChemSpider 2D Image | 2-Chloro-N-(2-ethylphenyl)acetamide | C10H12ClNO

2-Chloro-N-(2-ethylphenyl)acetamide

  • Molecular FormulaC10H12ClNO
  • Average mass197.661 Da
  • Monoisotopic mass197.060745 Da
  • ChemSpider ID318307

More details:






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

2-Chlor-N-(2-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2-ethylphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2-éthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-(2-ethylphenyl)- [ACD/Index Name]
[57503-02-3]
2-Chloro-N-(2-ethyl-phenyl)-acetamide
57503-02-3 [RN]
Acetamide,2-chloro-N-(2-ethylphenyl)-

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

MFCD00297026 [DBID]
MFCD03030355 [DBID]
NSC618534 [DBID]
ZINC01613839 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 353.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.6±25.9 °C
Index of Refraction: 1.573
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.77
ACD/KOC (pH 5.5): 468.29
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.77
ACD/KOC (pH 7.4): 468.30
Polar Surface Area: 29 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 166.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-006  (Modified Grain method)
    Subcooled liquid VP: 7.54E-005 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):  649.5
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Haloacetamides
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.007E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -6.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8069
   Biowin2 (Non-Linear Model)     :   0.8344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4601  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2788
   Biowin6 (MITI Non-Linear Model):   0.1063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3035
 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):  0.0101 Pa (7.54E-005 mm Hg)
  Log Koa (Koawin est  ): 9.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000298 
       Octanol/air (Koa) model:  0.000267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4947 E-12 cm3/molecule-sec
      Half-Life =     0.648 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.2
      Log Koc:  2.371 

 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 = 0.959 (BCF = 9.106)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+005  hours   (1.079E+004 days)
    Half-Life from Model Lake : 2.824E+006  hours   (1.177E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0282          15.6         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0971          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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