ChemSpider 2D Image | 1-(2-Furylmethyl)-5-oxo-3-pyrrolidinecarboxylic acid | C10H11NO4

1-(2-Furylmethyl)-5-oxo-3-pyrrolidinecarboxylic acid

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID2057565

More details:






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

1-(2-Furylmethyl)-5-oxo-3-pyrrolidincarbonsäure [German] [ACD/IUPAC Name]
1-(2-Furylmethyl)-5-oxo-3-pyrrolidinecarboxylic acid [ACD/IUPAC Name]
1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylic acid
3-Pyrrolidinecarboxylic acid, 1-(2-furanylmethyl)-5-oxo- [ACD/Index Name]
Acide 1-(2-furylméthyl)-5-oxo-3-pyrrolidinecarboxylique [French] [ACD/IUPAC Name]
[175136-93-3]
1-(2-Furyl-Methyl)-5-Oxopyrrolidine-3-Carboxylic Acid
1-(2-Furylmethyl)-5-oxopyrrolidine-3-carboxylicacid
1-(Fur-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
1-(Fur-2-ylmethyl)-5-oxopyrrolidine-3-carboxylicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00084926 [DBID]
Maybridge1_003035 [DBID]
SDCCGMLS-0066101.P001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 460.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.5±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.20
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): -3.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 149.6±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  2.909e+004
       log Kow used: 0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6667e+005 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 :   1.89E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (KowWin est)
  Log Kaw used:  -12.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9308
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0473  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4184
   Biowin6 (MITI Non-Linear Model):   0.2862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0392
 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):  0.00295 Pa (2.21E-005 mm Hg)
  Log Koa (Koawin est  ): 12.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0355 
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.0187 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.91
      Log Koc:  1.622 

 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: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.481E+010  hours   (1.867E+009 days)
    Half-Life from Model Lake : 4.888E+011  hours   (2.037E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       4.61e-007       2.01         1000       
   Water     38.3            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr




                    

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