ChemSpider 2D Image | N-(3-Chlorophenyl)-2-phenoxyacetamide | C14H12ClNO2

N-(3-Chlorophenyl)-2-phenoxyacetamide

  • Molecular FormulaC14H12ClNO2
  • Average mass261.704 Da
  • Monoisotopic mass261.055664 Da
  • ChemSpider ID273764

More details:

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

Acetamide, N-(3-chlorophenyl)-2-phenoxy- [ACD/Index Name]
MFCD00573115 [MDL number]
N-(3-Chlorophenyl)-2-phenoxyacetamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-phénoxyacétamide [French] [ACD/IUPAC Name]
N-(3-chlorophenyl)-2-phenoxyacetamide|N-(3-CHLORO-PHENYL)-2-PHENOXY-ACETAMIDE
N-(3-Chlorphenyl)-2-phenoxyacetamid [German] [ACD/IUPAC Name]
18861-20-6 [RN]
AC1L7FFV
AC1Q3K8P
AGN-PC-0JORT2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/33196063 [DBID]
CBDivE_008886 [DBID]
NSC211923 [DBID]
ZINC03958640 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 465.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.3±24.6 °C
    Index of Refraction: 1.624
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 295.74
    ACD/KOC (pH 5.5): 2043.09
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 295.74
    ACD/KOC (pH 7.4): 2043.09
    Polar Surface Area: 38 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 202.9±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-008  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  22.01
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9107
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.1781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5707
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5116 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1091
      Log Koc:  3.038 

 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 = 1.974 (BCF = 94.23)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.765E+006  hours   (2.819E+005 days)
    Half-Life from Model Lake :  7.38E+007  hours   (3.075E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00145         7.44         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.789           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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