ChemSpider 2D Image | N-[(2S)-1-Oxo-3-phenyl-2-propanyl]benzamide | C16H15NO2

N-[(2S)-1-Oxo-3-phenyl-2-propanyl]benzamide

  • Molecular FormulaC16H15NO2
  • Average mass253.296 Da
  • Monoisotopic mass253.110275 Da
  • ChemSpider ID167673

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzamide, N-[(1S)-1-formyl-2-phenylethyl]- [ACD/Index Name]
N-[(2S)-1-Oxo-3-phenyl-2-propanyl]benzamid [German] [ACD/IUPAC Name]
N-[(2S)-1-Oxo-3-phenyl-2-propanyl]benzamide [ACD/IUPAC Name]
N-[(2S)-1-Oxo-3-phényl-2-propanyl]benzamide [French] [ACD/IUPAC Name]
N-[(2S)-1-Oxo-3-phenylpropan-2-yl]benzamide
35593-57-8 [RN]
Benzamide, N-(1-formyl-2-phenylethyl)-, (S)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287136/
N-(1-Benzyl-2-oxo-ethyl)-benzamide
N-benzoyl-L-phenylalaninal

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 182.1±26.9 °C
Index of Refraction: 1.582
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.75
ACD/KOC (pH 5.5): 711.51
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.75
ACD/KOC (pH 7.4): 711.51
Polar Surface Area: 46 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 221.2±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  231.7
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.977E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -9.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4326
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5767  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8256  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4724
   Biowin6 (MITI Non-Linear Model):   0.4550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4148
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 11.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.915 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8626 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1096
      Log Koc:  3.040 

 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 = 1.095 (BCF = 12.44)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.727E+007  hours   (4.053E+006 days)
    Half-Life from Model Lake : 1.061E+009  hours   (4.421E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.000161        5.85         1000       
   Water     17.9            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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