ChemSpider 2D Image | N~2~-Acetyl-N-(4-chloro-3-oxo-1-phenyl-2-pentanyl)alaninamide | C16H21ClN2O3

N2-Acetyl-N-(4-chloro-3-oxo-1-phenyl-2-pentanyl)alaninamide

  • Molecular FormulaC16H21ClN2O3
  • Average mass324.802 Da
  • Monoisotopic mass324.124084 Da
  • ChemSpider ID171107

More details:

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

N2-Acetyl-N-(4-chlor-3-oxo-1-phenyl-2-pentanyl)alaninamid [German] [ACD/IUPAC Name]
N2-Acetyl-N-(4-chloro-3-oxo-1-phenyl-2-pentanyl)alaninamide [ACD/IUPAC Name]
N2-Acétyl-N-(4-chloro-3-oxo-1-phényl-2-pentanyl)alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-(acetylamino)-N-[3-chloro-2-oxo-1-(phenylmethyl)butyl]- [ACD/Index Name]
157239-64-0 [RN]
Acafcek
N-(4-CHLORO-3-OXO-1-PHENYLPENTAN-2-YL)-2-ACETAMIDOPROPANAMIDE
N-Ac-Ala-phe-cek
S-Acafcek

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 304.8±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.98
ACD/KOC (pH 5.5): 139.81
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.98
ACD/KOC (pH 7.4): 139.81
Polar Surface Area: 75 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 275.8±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-011  (Modified Grain method)
    Subcooled liquid VP: 7.84E-009 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):  577.1
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0252e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.458E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0914
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1245  (months      )
   Biowin4 (Primary Survey Model) :   3.6035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0475
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8232
 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):  1.05E-006 Pa (7.84E-009 mm Hg)
  Log Koa (Koawin est  ): 12.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  0.624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3976 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  967.3
      Log Koc:  2.986 

 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 = 0.366 (BCF = 2.32)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.568E+009  hours   (1.903E+008 days)
    Half-Life from Model Lake : 4.983E+010  hours   (2.076E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000369        7.46         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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