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Search term: MF = 'C_{17}H_{19}NO_{8}'
ChemSpider 2D Image | MFCD02672210 | C17H19NO8

MFCD02672210

  • Molecular FormulaC17H19NO8
  • Average mass365.335 Da
  • Monoisotopic mass365.111053 Da
  • ChemSpider ID3601030

More details:

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

1H-Indole-4,5,6,7-tetracarboxylic acid, 3a,6-dihydro-1-methyl-, tetramethyl ester [ACD/Index Name]
1-Méthyl-3a,6-dihydro-1H-indole-4,5,6,7-tétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
MFCD02672210
Tetramethyl 1-methyl-3a,6-dihydro-1H-indole-4,5,6,7-tetracarboxylate [ACD/IUPAC Name]
Tetramethyl-1-methyl-3a,6-dihydro-1H-indol-4,5,6,7-tetracarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 474.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.0±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 86.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.16
ACD/KOC (pH 5.5): 96.63
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.17
ACD/KOC (pH 7.4): 96.65
Polar Surface Area: 108 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 270.3±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-007  (Modified Grain method)
    Subcooled liquid VP: 5.07E-006 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):  139.7
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6913e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.532E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -13.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0651
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9485  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9547
   Biowin6 (MITI Non-Linear Model):   0.6940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0174
 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):  0.000676 Pa (5.07E-006 mm Hg)
  Log Koa (Koawin est  ): 15.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00444 
       Octanol/air (Koa) model:  506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.3932 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.924999 E-17 cm3/molecule-sec
      Half-Life =     0.072 Days (at 7E11 mol/cm3)
      Half-Life =      1.727 Hrs
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.548E+004
      Log Koc:  4.190 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.249E-002  L/mol-sec
  Kb Half-Life at pH 8:     152.834  days   
  Kb Half-Life at pH 7:       4.184  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.701 (BCF = 5.022)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.427E+012  hours   (5.948E+010 days)
    Half-Life from Model Lake : 1.557E+013  hours   (6.488E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       9.58e-009       0.888        1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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