ChemSpider 2D Image | (Z)-1-{(2S)-1-[(Benzyloxy)carbonyl]-5-oxo-2-pyrrolidinyl}-2-diazonioethenolate | C14H13N3O4

(Z)-1-{(2S)-1-[(Benzyloxy)carbonyl]-5-oxo-2-pyrrolidinyl}-2-diazonioethenolate

  • Molecular FormulaC14H13N3O4
  • Average mass287.271 Da
  • Monoisotopic mass287.090607 Da
  • ChemSpider ID4589445

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(Z)-1-{(2S)-1-[(Benzyloxy)carbonyl]-5-oxo-2-pyrrolidinyl}-2-diazonioethenolat [German] [ACD/IUPAC Name]
(Z)-1-{(2S)-1-[(Benzyloxy)carbonyl]-5-oxo-2-pyrrolidinyl}-2-diazonioethenolate [ACD/IUPAC Name]
(Z)-1-{(2S)-1-[(Benzyloxy)carbonyl]-5-oxo-2-pyrrolidinyl}-2-diazonioéthénolate [French] [ACD/IUPAC Name]
Ethenediazonium, 2-hydroxy-2-[(2S)-5-oxo-1-[(phenylmethoxy)carbonyl]-2-pyrrolidinyl]-, inner salt, (Z)- [ACD/Index Name]
1-Pyrrolidinecarboxylic acid, 2-(diazoacetyl)-5-oxo-, phenylmethyl ester, (S)-
81910-23-8 [RN]
Z-Pgdk

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: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#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: 98 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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.94E-018  (Modified Grain method)
    Subcooled liquid VP: 6.41E-015 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):  687.6
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4362.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.484E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0510
   Biowin2 (Non-Linear Model)     :   0.9499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6094  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0831
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1680
 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):  8.55E-013 Pa (6.41E-015 mm Hg)
  Log Koa (Koawin est  ): 12.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E+006 
       Octanol/air (Koa) model:  0.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9885 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.735 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    :  138.1
      Log Koc:  2.140 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.468E-017  L/mol-sec
  Kb Half-Life at pH 8: 4.017E+014  years  
  Kb Half-Life at pH 7: 4.017E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.490 (BCF = 3.09)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+009  hours   (8.17E+007 days)
    Half-Life from Model Lake : 2.139E+010  hours   (8.912E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.292           3.03         1000       
   Water     35.6            360          1000       
   Soil      64.1            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 425 hr

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