ChemSpider 2D Image | S-Benzyl-N-(4-nitrophenyl)cysteinamide | C16H17N3O3S

S-Benzyl-N-(4-nitrophenyl)cysteinamide

  • Molecular FormulaC16H17N3O3S
  • Average mass331.389 Da
  • Monoisotopic mass331.099060 Da
  • ChemSpider ID73947

  • defined stereocentres - 1 of 1 defined stereocentres

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

(2R)-2-Amino-N-(4-nitrophenyl)-3-[(phenylmethyl)thio]propanamide
231-090-1 [EINECS]
7436-62-6 [RN]
Propanamide, 2-amino-N-(4-nitrophenyl)-3-[(phenylmethyl)thio]-, (2R)- [ACD/Index Name]
S-Benzyl-N-(4-nitrophenyl)cysteinamid [German] [ACD/IUPAC Name]
S-Benzyl-N-(4-nitrophenyl)cysteinamide [ACD/IUPAC Name]
S-Benzyl-N-(4-nitrophényl)cystéinamide [French] [ACD/IUPAC Name]
(2R)-2-amino-3-(benzylsulfanyl)-N-(4-nitrophenyl)propanamide
(2R)-2-amino-3-benzylsulfanyl-N-(4-nitrophenyl)propanamide
(2R)-2-amino-N-(4-nitrophenyl)-3-(phenylmethylthio)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

858668_ALDRICH [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 578.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 7.88
    ACD/KOC (pH 5.5): 93.07
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.33
    ACD/KOC (pH 7.4): 499.87
    Polar Surface Area: 126 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 246.1±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-011  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  13.89
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -14.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7768
   Biowin2 (Non-Linear Model)     :   0.8013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2895  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2844
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5565
 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):  7.99E-007 Pa (5.99E-009 mm Hg)
  Log Koa (Koawin est  ): 17.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76 
       Octanol/air (Koa) model:  6.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4381 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.443E+004
      Log Koc:  4.159 

 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 = 1.438 (BCF = 27.41)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.867E+013  hours   (7.777E+011 days)
    Half-Life from Model Lake : 2.036E+014  hours   (8.484E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       9.9e-008        3.15         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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