ChemSpider 2D Image | Benzyl {(2S)-5-[(diaminomethylene)amino]-1-[(4-nitrophenyl)amino]-1-oxo-2-pentanyl}carbamate | C20H24N6O5

Benzyl {(2S)-5-[(diaminomethylene)amino]-1-[(4-nitrophenyl)amino]-1-oxo-2-pentanyl}carbamate

  • Molecular FormulaC20H24N6O5
  • Average mass428.442 Da
  • Monoisotopic mass428.180817 Da
  • ChemSpider ID168058

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

{(2S)-5-[(Diaminométhylène)amino]-1-[(4-nitrophényl)amino]-1-oxo-2-pentanyl}carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {(2S)-5-[(diaminomethylene)amino]-1-[(4-nitrophenyl)amino]-1-oxo-2-pentanyl}carbamate [ACD/IUPAC Name]
Benzyl-{(2S)-5-[(diaminomethylen)amino]-1-[(4-nitrophenyl)amino]-1-oxo-2-pentanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-4-[(diaminomethylene)amino]-1-[[(4-nitrophenyl)amino]carbonyl]butyl]-, phenylmethyl ester [ACD/Index Name]
29542-03-8 [RN]
BENZYL N-[(1S)-4-[(DIAMINOMETHYLIDENE)AMINO]-1-[(4-NITROPHENYL)CARBAMOYL]BUTYL]CARBAMATE
Cbz-argpna
N(α)-Carbobenzoxyarginine-4-nitroanilide
N(α)-Carbobenzoxy-L-arginine-para-nitroanilide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.08
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.08
Polar Surface Area: 178 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 311.4±7.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-011 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):  17.86
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2172.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.313E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -20.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6563
   Biowin2 (Non-Linear Model)     :   0.4790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0038  (months      )
   Biowin4 (Primary Survey Model) :   3.5252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5511
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6818
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 22.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  4.46E+009 
   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 =  76.0447 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.688 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    :  7.942E+004
      Log Koc:  4.900 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.803 (BCF = 6.352)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+019  hours   (4.208E+017 days)
    Half-Life from Model Lake : 1.102E+020  hours   (4.59E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.37e-010       3.38         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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