ChemSpider 2D Image | (1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-1-diazonio-1-buten-2-olate | C21H22N4O4

(1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-1-diazonio-1-buten-2-olate

  • Molecular FormulaC21H22N4O4
  • Average mass394.424 Da
  • Monoisotopic mass394.164093 Da
  • ChemSpider ID4589850

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-1-diazonio-1-buten-2-olat [German] [ACD/IUPAC Name]
(1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-1-diazonio-1-buten-2-olate [ACD/IUPAC Name]
(1Z,3S)-3-({N-[(Benzyloxy)carbonyl]-L-phénylalanyl}amino)-1-diazonio-1-butén-2-olate [French] [ACD/IUPAC Name]
1-Butene-1-diazonium, 2-hydroxy-3-[[(2S)-1-oxo-3-phenyl-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]-, inner salt, (1Z,3S)- [ACD/Index Name]
(Z,3S)-1-diazonio-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]but-1-en-2-olate
71732-53-1 [RN]
Carbamic acid, ((1S)-2-(((1S)-3-diazo-1-methyl-2-oxopropyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-, phenylmethyl ester, (S-(R*,R*))-
Carbamic acid, (2-((3-diazo-1-methyl-2-oxopropyl)amino)-2-oxo-1-(phenylmethyl)ethyl)-, phenylmethyl ester, (S-(R*,R*))-
Carbamic acid,N-[(1S)-2-[[(1S)-3-diazo-1-methyl-2-oxopropyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-,phenylmethyl ester
Carbobenzoxycarbonyl-L-phenylalanyl-L-alanine-D-diazomethane
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 119 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-022  (Modified Grain method)
    Subcooled liquid VP: 2.02E-018 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):  31.01
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1379.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -13.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4724
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7903  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3199
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9913
 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):  2.69E-016 Pa (2.02E-018 mm Hg)
  Log Koa (Koawin est  ): 16.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+010 
       Octanol/air (Koa) model:  5.56E+003 
   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 =  99.8396 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1.171E+004
      Log Koc:  4.068 

 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 = 1.124 (BCF = 13.3)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.602E+012  hours   (1.917E+011 days)
    Half-Life from Model Lake :  5.02E+013  hours   (2.092E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.1             2.32         1000       
   Water     23.5            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 981 hr

Click to predict properties on the Chemicalize site


Advertisement