ChemSpider 2D Image | 1-Pyrroline-2-carboxylic acid | C5H7NO2

1-Pyrroline-2-carboxylic acid

  • Molecular FormulaC5H7NO2
  • Average mass113.115 Da
  • Monoisotopic mass113.047676 Da
  • ChemSpider ID389057

More details:






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

1-Pyrroline-2-carboxylic acid
2139-03-9 [RN]
2H-Pyrrole-5-carboxylic acid, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2H-pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
3,4-Dihydro-2H-pyrrole-5-carboxylic acid [ACD/IUPAC Name]
Acide 3,4-dihydro-2H-pyrrole-5-carboxylique [French] [ACD/IUPAC Name]
09/03/2139
1-pyrroline-2-carboxylate
1-pyrroline-2-carboxylate (OK)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C03564 [DBID]
C04027 [DBID]
CHEBI:36761 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 255.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 108.3±22.6 °C
Index of Refraction: 1.581
Molar Refractivity: 27.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.40
ACD/LogD (pH 5.5): -2.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 50 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 83.4±7.0 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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0373  (Modified Grain method)
    Subcooled liquid VP: 0.0635 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):  5329
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27503 mg/L

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

 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]:  1.042E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.621
      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)    :   0.6160
   Biowin6 (MITI Non-Linear Model):   0.7511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6628
 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):  8.47 Pa (0.0635 mm Hg)
  Log Koa (Koawin est  ): 6.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  8.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0639 E-12 cm3/molecule-sec
      Half-Life =     3.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.06E-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: 1.98 (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:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       4.66            83.8         1000       
   Water     28.7            208          1000       
   Soil      66.5            416          1000       
   Sediment  0.09            1.87e+003    0          
     Persistence Time: 312 hr




                    

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