ChemSpider 2D Image | 4-Nitrobenzyl {(3S)-1-chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}carbamate | C15H20ClN5O5

4-Nitrobenzyl {(3S)-1-chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}carbamate

  • Molecular FormulaC15H20ClN5O5
  • Average mass385.803 Da
  • Monoisotopic mass385.115295 Da
  • ChemSpider ID166100
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

{(3S)-1-Chloro-6-[(diaminométhylène)amino]-2-oxo-3-hexanyl}carbamate de 4-nitrobenzyle [French] [ACD/IUPAC Name]
4-Nitrobenzyl {(3S)-1-chloro-6-[(diaminomethylene)amino]-2-oxo-3-hexanyl}carbamate [ACD/IUPAC Name]
4-Nitrobenzyl-{(3S)-1-chlor-6-[(diaminomethylen)amino]-2-oxo-3-hexanyl}carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(1S)-1-(2-chloroacetyl)-4-[(diaminomethylene)amino]butyl]-, (4-nitrophenyl)methyl ester [ACD/Index Name]
(4-NITROPHENYL)METHYL N-[(3S)-1-CHLORO-6-[(DIAMINOMETHYLIDENE)AMINO]-2-OXOHEXAN-3-YL]CARBAMATE
(S)-4-Nitrobenzyl (1-chloro-6-guanidino-2-oxohexan-3-yl)carbamate
4-nitrobenzyl{(3s)-1-chloro-6-[(diaminomethylidene)amino]-2-oxohexan-3-yl}carbamate
52795-16-1 [RN]
Carbamic acid, (4-((aminoiminomethyl)amino)-1-(chloroacetyl)butyl)-, (4-nitrophenyl)methyl ester, (S)-
CARBAMIC ACID,[4-[(AMINOIMINOMETHYL)AMINO]-1-(CHLOROACETYL)BUTYL]-, (4-NITROPHENYL)METHYLESTER, (S)- (9CI)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.617
Molar Refractivity: 92.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 1.79
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.16
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 166 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 60.6±7.0 dyne/cm
Molar Volume: 264.2±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-008 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):  252.7
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51400 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 :   2.13E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -20.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2338
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9346  (months      )
   Biowin4 (Primary Survey Model) :   3.2535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4237
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2355
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 20.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  2.29E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5196 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.820 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7977
      Log Koc:  3.902 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.399E+018  hours   (2.25E+017 days)
    Half-Life from Model Lake :  5.89E+019  hours   (2.454E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.82e-013       3.64         1000       
   Water     44.3            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.27e+003 hr




                    

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