ChemSpider 2D Image | N-CARBOMETHOXY PROLINE | C7H11NO4

N-CARBOMETHOXY PROLINE

  • Molecular FormulaC7H11NO4
  • Average mass173.167 Da
  • Monoisotopic mass173.068802 Da
  • ChemSpider ID9270247
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1-(Methoxycarbonyl)-L-prolin [German] [ACD/IUPAC Name]
1-(Methoxycarbonyl)-L-proline [ACD/IUPAC Name]
1-(Méthoxycarbonyl)-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 1-methyl ester, (2S)- [ACD/Index Name]
74761-41-4 [RN]
N-CARBOMETHOXY PROLINE
(2S)-1-(methoxycarbonyl)pyrrolidine-2-carboxylic acid
(2S)-1-methoxycarbonylpyrrolidine-2-carboxylic acid
(2S)-pyrrolidine-1,2-dicarboxylic acid 1-methyl ester
(S)-1-(methoxycarbonyl)pyrrolidine-2-carboxylic acid
More...

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

SFB41ANL16 [DBID]
UNII:SFB41ANL16 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 317.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.4±6.0 kJ/mol
Flash Point: 145.6±25.9 °C
Index of Refraction: 1.515
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -1.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 129.6±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000794  (Modified Grain method)
    Subcooled liquid VP: 0.00316 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):  6.511e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.124e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8173
   Biowin2 (Non-Linear Model)     :   0.9004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1344  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1771  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4067
   Biowin6 (MITI Non-Linear Model):   0.4206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6227
 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):  0.421 Pa (0.00316 mm Hg)
  Log Koa (Koawin est  ): 9.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-006 
       Octanol/air (Koa) model:  0.000718 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000257 
       Mackay model           :  0.000569 
       Octanol/air (Koa) model:  0.0543 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7862 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.399E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.570E+016  years  
  Kb Half-Life at pH 7: 1.570E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.502E+007  hours   (1.459E+006 days)
    Half-Life from Model Lake :  3.82E+008  hours   (1.592E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00051         13           1000       
   Water     37.7            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr




                    

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