ChemSpider 2D Image | N~2~-Benzoyl-N~1~-(4-nitrophenyl)-L-aspartamide | C17H16N4O5

N2-Benzoyl-N1-(4-nitrophenyl)-L-aspartamide

  • Molecular FormulaC17H16N4O5
  • Average mass356.333 Da
  • Monoisotopic mass356.112061 Da
  • ChemSpider ID5731168

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Aspartamide, N2-benzoyl-N1-(4-nitrophenyl)- [ACD/Index Name]
N2-Benzoyl-N1-(4-nitrophenyl)-L-aspartamid [German] [ACD/IUPAC Name]
N2-Benzoyl-N1-(4-nitrophenyl)-L-aspartamide [ACD/IUPAC Name]
N2-Benzoyl-N1-(4-nitrophényl)-L-aspartamide [French] [ACD/IUPAC Name]
(2S)-2-benzamido-N(1)-(4-nitrophenyl)butanediamide
(2S)-2-benzamido-N-(4-nitrophenyl)butanediamide
(S)-2-Benzamido-N1-(4-nitrophenyl)succinamide
201733-11-1 [RN]
benzoyl-Asn-p-nitroanilide
Benzoyl-L-asparagine4-nitroanilide;Benzoyl-L-asparagine4-nitro-anilide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04899705 [DBID]
  • Miscellaneous

    • Chemical Class:

      An L-asparagine derivative that is L-asparagine in which the amino group undergoes formal consensation with the carboxy group of benzoic acid and in which the carboxy OH group is replaced by a (4-nitr ophenyl)amino group. It is an asparaginyl endopeptidase substrate. ChEBI CHEBI:189000

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

Density: 1.4±0.1 g/cm3
Boiling Point: 785.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.2±3.0 kJ/mol
Flash Point: 428.6±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.86
ACD/KOC (pH 5.5): 123.34
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.86
ACD/KOC (pH 7.4): 123.33
Polar Surface Area: 147 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 253.3±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-015  (Modified Grain method)
    Subcooled liquid VP: 1.08E-012 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):  991.9
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9947.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -18.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0314
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1015  (months      )
   Biowin4 (Primary Survey Model) :   3.8464  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0830
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8622
 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):  1.44E-010 Pa (1.08E-012 mm Hg)
  Log Koa (Koawin est  ): 18.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+004 
       Octanol/air (Koa) model:  1.58E+006 
   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 =  36.8267 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.485 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    :  694.6
      Log Koc:  2.842 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+017  hours   (4.515E+015 days)
    Half-Life from Model Lake : 1.182E+018  hours   (4.925E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.06e-007       6.97         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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