ChemSpider 2D Image | 2,2-Bis(4-chlorophenyl)-N-[(2S)-2-hydroxybutyl]acetamide | C18H19Cl2NO2

2,2-Bis(4-chlorophenyl)-N-[(2S)-2-hydroxybutyl]acetamide

  • Molecular FormulaC18H19Cl2NO2
  • Average mass352.255 Da
  • Monoisotopic mass351.079285 Da
  • ChemSpider ID2334699

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,2-Bis(4-chlorophenyl)-N-[(2S)-2-hydroxybutyl]acetamide [ACD/IUPAC Name]
2,2-Bis(4-chlorophényl)-N-[(2S)-2-hydroxybutyl]acétamide [French] [ACD/IUPAC Name]
2,2-Bis(4-chlorphenyl)-N-[(2S)-2-hydroxybutyl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-chloro-α-(4-chlorophenyl)-N-[(2S)-2-hydroxybutyl]- [ACD/Index Name]
(S)-(+)-1-N-Di-(4'-chlorophenyl)acetamido-2-butanol
(S)-4-Chloro-α-(4-chlorophenyl)-N-(2-hydroxybutyl)benzeneacetamide
(S)-4-CHLORO-α-(4-CHLOROPHENYL)-N-(2-HYDROXYBUTYL)-BENZENEACETAMIDE
130273-51-7 [RN]
Benzeneacetamide, 4-chloro-α-(4-chlorophenyl)-N-(2-hydroxybutyl)-, (S)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 293.3±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 865.75
ACD/KOC (pH 5.5): 4407.44
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 865.75
ACD/KOC (pH 7.4): 4407.44
Polar Surface Area: 49 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 279.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.92E-010 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):  2.975
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.038E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.1627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0384  (months      )
   Biowin4 (Primary Survey Model) :   3.2752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0688
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4418
 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):  2.56E-008 Pa (1.92E-010 mm Hg)
  Log Koa (Koawin est  ): 16.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  5.92E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6950 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.021 

 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 = 1.630 (BCF = 42.64)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+011  hours   (6.089E+009 days)
    Half-Life from Model Lake : 1.594E+012  hours   (6.642E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000228        9.62         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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