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ChemSpider 2D Image | 1-(2-Furylmethyl)-5-oxo-3-pyrrolidinecarbohydrazide | C10H13N3O3

1-(2-Furylmethyl)-5-oxo-3-pyrrolidinecarbohydrazide

  • Molecular FormulaC10H13N3O3
  • Average mass223.229 Da
  • Monoisotopic mass223.095688 Da
  • ChemSpider ID20718330

More details:

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

1-(2-Furylmethyl)-5-oxo-3-pyrrolidincarbohydrazid [German] [ACD/IUPAC Name]
1-(2-Furylmethyl)-5-oxo-3-pyrrolidinecarbohydrazide [ACD/IUPAC Name]
1-(2-Furylméthyl)-5-oxo-3-pyrrolidinecarbohydrazide [French] [ACD/IUPAC Name]
1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
1-[(FURAN-2-YL)METHYL]-5-OXOPYRROLIDINE-3-CARBOHYDRAZIDE
3-Pyrrolidinecarboxylic acid, 1-(2-furanylmethyl)-5-oxo-, hydrazide [ACD/Index Name]
939230-90-7 [RN]
1-(2-furylmethyl)-5-oxopyrrolidine-3-carbohydrazide
1-Furan-2-ylmethyl-5-oxo-pyrrolidine-3-carboxylic acid hydrazide
VS-07866

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

MFCD09465970 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 525.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±30.1 °C
    Index of Refraction: 1.587
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.55
    ACD/LogD (pH 5.5): -0.82
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.49
    ACD/LogD (pH 7.4): -0.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.51
    Polar Surface Area: 89 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 62.3±3.0 dyne/cm
    Molar Volume: 164.6±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 9.41E-007 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):  2.861e+004
       log Kow used: -1.46 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.125E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -12.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8514
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2260
 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):  0.000125 Pa (9.41E-007 mm Hg)
  Log Koa (Koawin est  ): 11.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  0.0813 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.463 
       Mackay model           :  0.657 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7394 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.56 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  705.2
      Log Koc:  2.848 

 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.417E+011  hours   (1.424E+010 days)
    Half-Life from Model Lake : 3.728E+012  hours   (1.553E+011 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       7.77e-008       1.82         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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