ChemSpider 2D Image | 2-Chloro-N-(4-methoxyphenyl)-2-phenylacetamide | C15H14ClNO2

2-Chloro-N-(4-methoxyphenyl)-2-phenylacetamide

  • Molecular FormulaC15H14ClNO2
  • Average mass275.730 Da
  • Monoisotopic mass275.071320 Da
  • ChemSpider ID10824406

More details:

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

2-Chlor-N-(4-methoxyphenyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(4-methoxyphenyl)-2-phenylacetamide [ACD/IUPAC Name]
2-Chloro-N-(4-méthoxyphényl)-2-phénylacétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-chloro-N-(4-methoxyphenyl)- [ACD/Index Name]
10295-48-4 [RN]
MFCD00510889 [MDL number]
Phenyl-chlor-essigsaeure-(4-methoxy-anilid)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 468.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 237.0±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.15
ACD/KOC (pH 5.5): 1166.36
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.15
ACD/KOC (pH 7.4): 1166.38
Polar Surface Area: 38 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 219.4±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.41E-006 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):  21.36
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.42 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 :   1.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.406E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9750
   Biowin2 (Non-Linear Model)     :   0.9816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3263  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2794
   Biowin6 (MITI Non-Linear Model):   0.0757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2556
 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):  0.000188 Pa (1.41E-006 mm Hg)
  Log Koa (Koawin est  ): 12.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  1.45 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.366 
       Mackay model           :  0.561 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6426 E-12 cm3/molecule-sec
      Half-Life =     0.730 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1929
      Log Koc:  3.285 

 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 = 1.914 (BCF = 82.09)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.348E+007  hours   (3.895E+006 days)
    Half-Life from Model Lake :  1.02E+009  hours   (4.249E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.000135        17.5         1000       
   Water     11.8            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.674           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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