ChemSpider 2D Image | N-(2,5-Dichlorophenyl)-2-(4-isobutylphenyl)propanamide | C19H21Cl2NO

N-(2,5-Dichlorophenyl)-2-(4-isobutylphenyl)propanamide

  • Molecular FormulaC19H21Cl2NO
  • Average mass350.282 Da
  • Monoisotopic mass349.100006 Da
  • ChemSpider ID3597844

More details:

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

Benzeneacetamide, N-(2,5-dichlorophenyl)-α-methyl-4-(2-methylpropyl)- [ACD/Index Name]
N-(2,5-Dichlorophenyl)-2-(4-isobutylphenyl)propanamide [ACD/IUPAC Name]
N-(2,5-Dichlorophényl)-2-(4-isobutylphényl)propanamide [French] [ACD/IUPAC Name]
N-(2,5-Dichlorphenyl)-2-(4-isobutylphenyl)propanamid [German] [ACD/IUPAC Name]
666214-14-8 [RN]
AGN-PC-0LAEPX
AKOS005275673
benzeneacetamide, N-(2,5-dichlorophenyl)-a-methyl-4-(2-methylpropyl)-
MCULE-8957679516
MolPort-002-826-874
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/41717355 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 494.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.2±3.0 kJ/mol
    Flash Point: 252.8±28.7 °C
    Index of Refraction: 1.591
    Molar Refractivity: 98.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 5.95
    ACD/BCF (pH 5.5): 19429.91
    ACD/KOC (pH 5.5): 40857.69
    ACD/LogD (pH 7.4): 5.95
    ACD/BCF (pH 7.4): 19429.82
    ACD/KOC (pH 7.4): 40857.51
    Polar Surface Area: 29 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 290.6±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.43E-007 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):  0.0567
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -7.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5354
   Biowin2 (Non-Linear Model)     :   0.1042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8080  (months      )
   Biowin4 (Primary Survey Model) :   3.0800  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2484
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8121
 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):  1.91E-005 Pa (1.43E-007 mm Hg)
  Log Koa (Koawin est  ): 13.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  5.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.85 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2356 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.476E+004
      Log Koc:  4.811 

 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 = 3.841 (BCF = 6939)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+006  hours   (4.868E+004 days)
    Half-Life from Model Lake : 1.274E+007  hours   (5.31E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0191          18           1000       
   Water     2.73            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  46.6            1.3e+004     0          
     Persistence Time: 4.86e+003 hr

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