ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-N-(4-cyanophenyl)acetamide | C16H13ClN2O2

2-(4-Chloro-2-methylphenoxy)-N-(4-cyanophenyl)acetamide

  • Molecular FormulaC16H13ClN2O2
  • Average mass300.740 Da
  • Monoisotopic mass300.066559 Da
  • ChemSpider ID588733

More details:






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

2-(4-Chlor-2-methylphenoxy)-N-(4-cyanphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-N-(4-cyanophenyl)acetamide [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-N-(4-cyanophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(4-chloro-2-methylphenoxy)-N-(4-cyanophenyl)- [ACD/Index Name]
2-(4-Chloro-2-methyl-phenoxy)-N-(4-cyano-phenyl)-acetamide
327065-88-3 [RN]
AC1LDVM2
AGN-PC-0JUSED
ARONIS022429
Benzoic acid, 4-(aminomethyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15538039 [DBID]
ZINC00038879 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 283.3±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 80.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 272.24
ACD/KOC (pH 5.5): 1925.52
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.24
ACD/KOC (pH 7.4): 1925.49
Polar Surface Area: 62 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 230.6±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
    Subcooled liquid VP: 9.16E-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):  2.01
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1257
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0584  (months      )
   Biowin4 (Primary Survey Model) :   3.3973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3655
   Biowin6 (MITI Non-Linear Model):   0.0866
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9698
 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):  1.22E-005 Pa (9.16E-008 mm Hg)
  Log Koa (Koawin est  ): 14.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  53.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2981 E-12 cm3/molecule-sec
      Half-Life =     0.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.925 (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 = 2.471 (BCF = 295.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.814E+008  hours   (2.839E+007 days)
    Half-Life from Model Lake : 7.434E+009  hours   (3.097E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       9.59e-005       18           1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr




                    

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