ChemSpider 2D Image | 4-Nitrophenyl N~2~-[(benzyloxy)carbonyl]-N~5~-(diaminomethylene)-L-ornithinate | C20H23N5O6

4-Nitrophenyl N2-[(benzyloxy)carbonyl]-N5-(diaminomethylene)-L-ornithinate

  • Molecular FormulaC20H23N5O6
  • Average mass429.427 Da
  • Monoisotopic mass429.164825 Da
  • ChemSpider ID166580

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-Nitrophenyl N2-[(benzyloxy)carbonyl]-N5-(diaminomethylene)-L-ornithinate [ACD/IUPAC Name]
4-Nitrophenyl-N2-[(benzyloxy)carbonyl]-N5-(diaminomethylen)-L-ornithinat [German] [ACD/IUPAC Name]
L-Ornithine, N5-(diaminomethylene)-N2-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester [ACD/Index Name]
N2-[(Benzyloxy)carbonyl]-N5-(diaminométhylène)-L-ornithinate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-NITROPHENYL (2S)-2-{[(BENZYLOXY)CARBONYL]AMINO}-5-[(DIAMINOMETHYLIDENE)AMINO]PENTANOATE
66735-62-4 [RN]
68172-31-6 [RN]
L-Arginine, N2-((phenylmethoxy)carbonyl)-, 4-nitrophenyl ester
N(2)-((Phenylmethoxy)carbonyl)arginine 4-nitrophenyl ester
N(2)-Benzyloxycarbonylarginine-4-nitrophenyl ester
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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: 1.618
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.85
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.85
Polar Surface Area: 175 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 313.2±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  12.82
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  761.24 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 :   7.93E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -19.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.7842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1961  (months      )
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3369
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0580
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 21.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  9.75E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8024 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.511E+005
      Log Koc:  5.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.679E-001  L/mol-sec
  Kb Half-Life at pH 8:      47.772  days   
  Kb Half-Life at pH 7:       1.308  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.927 (BCF = 8.457)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+018  hours   (6.375E+016 days)
    Half-Life from Model Lake : 1.669E+019  hours   (6.955E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.71e-012       4.02         1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr

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