ChemSpider 2D Image | (2R)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid | C5H7NO2

(2R)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid

  • Molecular FormulaC5H7NO2
  • Average mass113.115 Da
  • Monoisotopic mass113.047676 Da
  • ChemSpider ID5362146

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2,5-Dihydro-1H-pyrrol-2-carbonsäure [German] [ACD/IUPAC Name]
(2R)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid [ACD/IUPAC Name]
1H-Pyrrole-2-carboxylic acid, 2,5-dihydro-, (2R)- [ACD/Index Name]
Acide (2R)-2,5-dihydro-1H-pyrrole-2-carboxylique [French] [ACD/IUPAC Name]
(R)-2,5-Dihydro-1H-pyrrole-2-carboxylic acid
(R)-2,5-Dihydro-1H-pyrrole-2-carboxylicacid
(S)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
1H-Pyrrole-2-carboxylic acid,2,5-dihydro-,(2R)-
3,4-Dehydro-D-proline
3,4-Dehydro-l -proline crystalline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01681661 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 279.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.0±6.0 kJ/mol
    Flash Point: 122.7±27.3 °C
    Index of Refraction: 1.521
    Molar Refractivity: 27.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): -2.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 10.9±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 90.3±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) =  -3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-007  (Modified Grain method)
    Subcooled liquid VP: 8.97E-006 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: -3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.851E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.44  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7659
   Biowin2 (Non-Linear Model)     :   0.8840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3116  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0687  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5891
   Biowin6 (MITI Non-Linear Model):   0.6867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3575
 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):  0.0012 Pa (8.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.0169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0831 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.1393 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.435
      Log Koc:  0.647 

 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: -3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.849E+012  hours   (2.02E+011 days)
    Half-Life from Model Lake : 5.289E+013  hours   (2.204E+012 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       5.07e-009       0.996        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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