ChemSpider 2D Image | Z-Pro-prolinal | C18H22N2O4

Z-Pro-prolinal

  • Molecular FormulaC18H22N2O4
  • Average mass330.378 Da
  • Monoisotopic mass330.157959 Da
  • ChemSpider ID109328
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-2-{[(2S)-2-Formyl-1-pyrrolidinyl]carbonyl}-1-pyrrolidinecarboxylate de benzyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 2-[[(2S)-2-formyl-1-pyrrolidinyl]carbonyl]-, phenylmethyl ester, (2S)- [ACD/Index Name]
88795-32-8 [RN]
Benzyl (2S)-2-{[(2S)-2-formyl-1-pyrrolidinyl]carbonyl}-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
Benzyl-(2S)-2-{[(2S)-2-formyl-1-pyrrolidinyl]carbonyl}-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
n-benzyloxycarbonyl-l-prolyl-l-prolinal
Phenylmethyl (2S)-2-[[(2S)-2-formyl-1-pyrrolidinyl]carbonyl]-1-pyrrolidinecarboxylate
Z-Pro-prolinal
22756-84-9 [RN]
2-Pyrrolidinecarboxylic acid, 2-((2-formyl-1-pyrrolidinyl)carbonyl)-, phenylmethyl ester, (S-(R*,R*))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio2_000265 [DBID]
Bio2_000745 [DBID]
BRN 4821785 [DBID]
JTP-4819 [DBID]
KBio2_000265 [DBID]
KBio2_002833 [DBID]
KBio2_005401 [DBID]
KBio3_000529 [DBID]
KBio3_000530 [DBID]
KBioGR_000265 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 529.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.8±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.36
ACD/KOC (pH 5.5): 159.10
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.36
ACD/KOC (pH 7.4): 159.10
Polar Surface Area: 67 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 251.7±3.0 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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-007 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):  571.6
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4800.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.320E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -9.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2927
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3524
   Biowin6 (MITI Non-Linear Model):   0.2096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5167
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 11.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  0.034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.731 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1470 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2056
      Log Koc:  3.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.009E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.093E+014  years  
  Kb Half-Life at pH 7: 1.093E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.339 (BCF = 2.184)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.687E+008  hours   (1.12E+007 days)
    Half-Life from Model Lake : 2.932E+009  hours   (1.222E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000218        3.33         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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