ChemSpider 2D Image | N-(3-Cyanophenyl)-2-(2,4-dichlorophenoxy)acetamide | C15H10Cl2N2O2

N-(3-Cyanophenyl)-2-(2,4-dichlorophenoxy)acetamide

  • Molecular FormulaC15H10Cl2N2O2
  • Average mass321.158 Da
  • Monoisotopic mass320.011932 Da
  • ChemSpider ID624776

More details:

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

Acetamide, N-(3-cyanophenyl)-2-(2,4-dichlorophenoxy)- [ACD/Index Name]
N-(3-Cyanophenyl)-2-(2,4-dichlorophenoxy)acetamide [ACD/IUPAC Name]
N-(3-Cyanophényl)-2-(2,4-dichlorophénoxy)acétamide [French] [ACD/IUPAC Name]
N-(3-Cyanphenyl)-2-(2,4-dichlorphenoxy)acetamid [German] [ACD/IUPAC Name]
2-(2,4-dichlorophenoxy)-N-(3-cyanophenyl)acetamide
316153-98-7 [RN]

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

ZINC00112877 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 541.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.2±30.1 °C
Index of Refraction: 1.631
Molar Refractivity: 80.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 570.91
ACD/KOC (pH 5.5): 3271.53
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 570.90
ACD/KOC (pH 7.4): 3271.49
Polar Surface Area: 62 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 225.7±5.0 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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-010  (Modified Grain method)
    Subcooled liquid VP: 6.07E-008 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):  1.259
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.251 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.457E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -10.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8789
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8815  (months      )
   Biowin4 (Primary Survey Model) :   3.2710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2695
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0003
 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):  8.09E-006 Pa (6.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  97.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7315 E-12 cm3/molecule-sec
      Half-Life =     1.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1070
      Log Koc:  3.029 

 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 = 2.545 (BCF = 351.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+009  hours   (4.372E+007 days)
    Half-Life from Model Lake : 1.145E+010  hours   (4.769E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       9.54e-005       33.2         1000       
   Water     8.2             1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  4.09            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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