ChemSpider 2D Image | Methyl 1H-indene-3-carboxylate | C11H10O2

Methyl 1H-indene-3-carboxylate

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID2041658

More details:

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

1H-Indène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
1H-Indene-3-carboxylic acid, methyl ester [ACD/Index Name]
Methyl 1H-indene-3-carboxylate [ACD/IUPAC Name]
Methyl-1H-inden-3-carboxylat [German] [ACD/IUPAC Name]
[39891-79-7] [RN]
3-(Methoxycarbonyl)-1H-indene
39891-79-7 [RN]
Methyl 1H-indene-3-carboxylate|3-(Methoxycarbonyl)-1H-indene
methyl 3H-indene-1-carboxylate
methyl indene-3-carboxylate
More...

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

MFCD04037885 [DBID]
ZINC00153748 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 291.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.1±3.0 kJ/mol
    Flash Point: 118.1±18.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 49.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.17
    ACD/KOC (pH 5.5): 831.07
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.17
    ACD/KOC (pH 7.4): 831.07
    Polar Surface Area: 26 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 147.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00939  (Modified Grain method)
    Subcooled liquid VP: 0.0152 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):  217.1
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.914E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -4.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8796  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5214
   Biowin6 (MITI Non-Linear Model):   0.5858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3513
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.03 Pa (0.0152 mm Hg)
  Log Koa (Koawin est  ): 6.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  1.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7855 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.587 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 8.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  476.5
      Log Koc:  2.678 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.493 (BCF = 31.12)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        326  hours   (13.58 days)
    Half-Life from Model Lake :       3667  hours   (152.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           1.57         1000       
   Water     25.9            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.329           3.24e+003    0          
     Persistence Time: 452 hr

    Click to predict properties on the Chemicalize site


    Advertisement