ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(4-methylphenoxy)acetamide | C15H14ClNO2

N-(4-Chlorophenyl)-2-(4-methylphenoxy)acetamide

  • Molecular FormulaC15H14ClNO2
  • Average mass275.730 Da
  • Monoisotopic mass275.071320 Da
  • ChemSpider ID588348

More details:

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

62095-67-4 [RN]
Acetamide, N-(4-chlorophenyl)-2-(4-methylphenoxy)- [ACD/Index Name]
MFCD01007899 [MDL number]
N-(4-Chlorophenyl)-2-(4-methylphenoxy)acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(4-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-(4-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
AC1LDUPQ
AC1Q2MS5
AGN-PC-0JUS5K
ARONIS000855
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40196332 [DBID]
ZINC00038415 [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: 481.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 244.7±25.9 °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: 4.16
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 938.79
    ACD/KOC (pH 5.5): 4670.50
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 938.78
    ACD/KOC (pH 7.4): 4670.48
    Polar Surface Area: 38 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 219.1±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  6.249
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.335 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8306
   Biowin2 (Non-Linear Model)     :   0.9305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1960  (months      )
   Biowin4 (Primary Survey Model) :   3.4986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3765
   Biowin6 (MITI Non-Linear Model):   0.1484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0653
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 12.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  0.406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3952 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1767
      Log Koc:  3.247 

 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 = 2.396 (BCF = 248.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.272E+006  hours   (2.613E+005 days)
    Half-Life from Model Lake : 6.843E+007  hours   (2.851E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00129         7.46         1000       
   Water     8.5             1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.68            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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