ChemSpider 2D Image | Diethyl 3-methyl-2-methylene-1,3-indolinedicarboxylate | C16H19NO4

Diethyl 3-methyl-2-methylene-1,3-indolinedicarboxylate

  • Molecular FormulaC16H19NO4
  • Average mass289.326 Da
  • Monoisotopic mass289.131409 Da
  • ChemSpider ID2033702

More details:

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

1H-Indole-1,3-dicarboxylic acid, 2,3-dihydro-3-methyl-2-methylene-, diethyl ester [ACD/Index Name]
3-Méthyl-2-méthylène-1,3-indolinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 3-methyl-2-methylene-1,3-indolinedicarboxylate [ACD/IUPAC Name]
Diethyl-3-methyl-2-methylen-1,3-indolindicarboxylat [German] [ACD/IUPAC Name]
681477-49-6 [RN]
AC1MBLHZ
AGN-PC-0KKIU3
AKOS004907633
diethyl 3-methyl-2-methyleneindoline-1,3-dicarboxylate
diethyl 3-methyl-2-methyleneindoline-1,3-dicarboxylate (en)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 378.5±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 182.7±27.9 °C
    Index of Refraction: 1.556
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 118.55
    ACD/KOC (pH 5.5): 1061.96
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 118.55
    ACD/KOC (pH 7.4): 1061.96
    Polar Surface Area: 56 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 45.6±5.0 dyne/cm
    Molar Volume: 243.3±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  3.35
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.512E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6796
   Biowin2 (Non-Linear Model)     :   0.9060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3646
   Biowin6 (MITI Non-Linear Model):   0.2482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0418
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 11.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.0426 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.2151 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.458 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.6
      Log Koc:  2.694 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.569 (BCF = 371)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.968E+005  hours   (1.653E+004 days)
    Half-Life from Model Lake : 4.329E+006  hours   (1.804E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0162          4.77         1000       
   Water     11              900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  4.67            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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