ChemSpider 2D Image | 3,4-Pyrrolidinedicarboxylic acid | C6H9NO4

3,4-Pyrrolidinedicarboxylic acid

  • Molecular FormulaC6H9NO4
  • Average mass159.140 Da
  • Monoisotopic mass159.053162 Da
  • ChemSpider ID4244802

More details:

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

159694-26-5 [RN]
3,4-Pyrrolidindicarbonsäure [German] [ACD/IUPAC Name]
3,4-Pyrrolidinedicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 3,4-pyrrolidinedicarboxylique [French] [ACD/IUPAC Name]
Pyrrolidine-3,4-dicarboxylic acid
1H-Pyrrole-3,4-dicarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
3,4-Pyrrolidinedicarboxylic acid (9CI)
935-72-8 [RN]
MFCD11111134
pyrrolidine-3,4-dicarboxylic acid;3,4-pyrrolidinedicarboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 420.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±6.0 kJ/mol
    Flash Point: 208.0±28.7 °C
    Index of Refraction: 1.535
    Molar Refractivity: 34.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.84
    ACD/LogD (pH 5.5): -3.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 13.5±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 109.2±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) =  -4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.79E-005 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):  1e+006
       log Kow used: -4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-016  atm-m3/mole
   Group Method:   6.89E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.73  (KowWin est)
  Log Kaw used:  -13.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9710
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6011  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4326  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6986
   Biowin6 (MITI Non-Linear Model):   0.5325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2258
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00372 Pa (2.79E-005 mm Hg)
  Log Koa (Koawin est  ): 8.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000806 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0283 
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5332 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.36
      Log Koc:  1.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-018 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.072E+014  hours   (4.467E+012 days)
    Half-Life from Model Lake : 1.169E+015  hours   (4.873E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.58e-010       3.19         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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