ChemSpider 2D Image | (2S)-3,4-Dihydro-2H-pyrrole-2-carboxylate | C5H6NO2

(2S)-3,4-Dihydro-2H-pyrrole-2-carboxylate

  • Molecular FormulaC5H6NO2
  • Average mass112.107 Da
  • Monoisotopic mass112.040405 Da
  • ChemSpider ID10140174

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3,4-Dihydro-2H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
(2S)-3,4-Dihydro-2H-pyrrole-2-carboxylate [ACD/IUPAC Name]
(2S)-3,4-Dihydro-2H-pyrrole-2-carboxylate [French] [ACD/IUPAC Name]
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-, ion(1-), (2S)- [ACD/Index Name]
&δ;-1-pyrroline-5-carboxylate
&δ;-1-pyrroline-5-carboxylic acid
(S)-1-pyrroline-5-carboxylate
(S)-1-pyrroline-5-carboxylate
1-Pyrroline-5-carboxylate
L-&δ;<SUP>;1</SUP>-pyrroline-5-carboxylate
More...

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

CHEBI:17388 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. ChEBI CHEBI:17388

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

Density:
Boiling Point: 304.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 59.9±6.0 kJ/mol
Flash Point: 137.7±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0513  (Modified Grain method)
    Subcooled liquid VP: 0.0768 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):  2.286e+004
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58185 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 :   5.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -4.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.8855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3138  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0701  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6211
   Biowin6 (MITI Non-Linear Model):   0.6477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8617
 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):  10.2 Pa (0.0768 mm Hg)
  Log Koa (Koawin est  ): 5.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93E-007 
       Octanol/air (Koa) model:  1.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.06E-005 
       Mackay model           :  2.34E-005 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0012 E-12 cm3/molecule-sec
      Half-Life =     2.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.857
      Log Koc:  0.895 

 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: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1115  hours   (46.46 days)
    Half-Life from Model Lake : 1.225E+004  hours   (510.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.35            51.3         1000       
   Water     35.7            208          1000       
   Soil      59.9            416          1000       
   Sediment  0.0713          1.87e+003    0          
     Persistence Time: 280 hr

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