ChemSpider 2D Image | Methyl 4-[(methoxycarbonyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate | C10H11F3N2O5

Methyl 4-[(methoxycarbonyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

  • Molecular FormulaC10H11F3N2O5
  • Average mass296.200 Da
  • Monoisotopic mass296.062012 Da
  • ChemSpider ID2237672

More details:

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

1H-Pyrrole-3-carboxylic acid, 4,5-dihydro-4-[(methoxycarbonyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-, methyl ester [ACD/Index Name]
4-[(Méthoxycarbonyl)amino]-2-méthyl-5-oxo-4-(trifluorométhyl)-4,5-dihydro-1H-pyrrole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[(methoxycarbonyl)amino]-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate [ACD/IUPAC Name]
Methyl-4-[(methoxycarbonyl)amino]-2-methyl-5-oxo-4-(trifluormethyl)-4,5-dihydro-1H-pyrrol-3-carboxylat [German] [ACD/IUPAC Name]
4-Methoxycarbonylamino-2-methyl-5-oxo-4-trifluoromethyl-4,5-dihydro-1H-pyrrole-3-carboxylic acid methyl ester
714282-70-9 [RN]
methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
methyl 4-(methoxycarbonylamino)-2-methyl-5-oxo-4-(trifluoromethyl)-2-pyrroline-3-carboxylate
METHYL 4-[(METHOXYCARBONYL)AMINO]-2-METHYL-5-OXO-4-(TRIFLUOROMETHYL)-1H-PYRROLE-3-CARBOXYLATE

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

MLS000065363 [DBID]
SMR000079110 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 429.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.5±28.7 °C
    Index of Refraction: 1.475
    Molar Refractivity: 57.3±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.07
    ACD/KOC (pH 5.5): 92.52
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.96
    Polar Surface Area: 94 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 40.6±5.0 dyne/cm
    Molar Volume: 203.5±5.0 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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-006  (Modified Grain method)
    Subcooled liquid VP: 4.61E-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):  1593
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8084e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.685E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -9.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3661
   Biowin2 (Non-Linear Model)     :   0.3079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8588  (months      )
   Biowin4 (Primary Survey Model) :   3.6206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3788
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1329
 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):  0.00615 Pa (4.61E-005 mm Hg)
  Log Koa (Koawin est  ): 8.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000488 
       Octanol/air (Koa) model:  9.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  0.00788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1064 E-12 cm3/molecule-sec
      Half-Life =     0.444 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.324 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): 0.0275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.9
      Log Koc:  2.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.074E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.589  years  
  Kb Half-Life at pH 7:     105.891  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.915E+007  hours   (2.048E+006 days)
    Half-Life from Model Lake : 5.362E+008  hours   (2.234E+007 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       0.000243        7.39         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement