Found 1 result

Search term: SWCRVYZJNHPQPS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Methyl 2,3-dihydro-1H-pyrrole-1-carboxylate | C6H9NO2

Methyl 2,3-dihydro-1H-pyrrole-1-carboxylate

  • Molecular FormulaC6H9NO2
  • Average mass127.141 Da
  • Monoisotopic mass127.063332 Da
  • ChemSpider ID2032561

More details:

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

1H-Pyrrole-1-carboxylic acid, 2,3-dihydro-, methyl ester [ACD/Index Name]
2,3-Dihydro-1H-pyrrole-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2,3-dihydro-1H-pyrrole-1-carboxylate [ACD/IUPAC Name]
Methyl-2,3-dihydro-1H-pyrrol-1-carboxylat [German] [ACD/IUPAC Name]
1-(Methoxycarbonyl)-pyrroline
2,3-dihydro-pyrrole-1-carboxylic acid methyl ester
76460-88-3 [RN]
AC1MBIUY
AGN-PC-0KKI3L
AKOS004906695
More...

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

ZINC03846724 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 191.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±3.0 kJ/mol
    Flash Point: 69.4±22.6 °C
    Index of Refraction: 1.500
    Molar Refractivity: 32.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.55
    ACD/KOC (pH 5.5): 47.64
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.55
    ACD/KOC (pH 7.4): 47.64
    Polar Surface Area: 30 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 110.7±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.269e+004
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33482 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.175E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -5.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7666
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8579  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3427
   Biowin6 (MITI Non-Linear Model):   0.4560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3694
 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):  200 Pa (1.5 mm Hg)
  Log Koa (Koawin est  ): 6.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-007 
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  2.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4424 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.63
      Log Koc:  1.659 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.092E-019  L/mol-sec
  Kb Half-Life at pH 8: 5.368E+016  years  
  Kb Half-Life at pH 7: 5.368E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.085 (BCF = 1.218)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2859  hours   (119.1 days)
    Half-Life from Model Lake : 3.128E+004  hours   (1303 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.569           4.75         1000       
   Water     42.8            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 373 hr

    Click to predict properties on the Chemicalize site


    Advertisement