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Search term: MF = 'C_{16}H_{22}O_{8}'
ChemSpider 2D Image | Tetramethyl octahydro-1,3,4,6-pentalenetetracarboxylate | C16H22O8

Tetramethyl octahydro-1,3,4,6-pentalenetetracarboxylate

  • Molecular FormulaC16H22O8
  • Average mass342.341 Da
  • Monoisotopic mass342.131470 Da
  • ChemSpider ID215646

More details:

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

1,3,4,6-Pentalenetetracarboxylic acid, octahydro-, tetramethyl ester [ACD/Index Name]
Octahydro-1,3,4,6-pentalènetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl octahydro-1,3,4,6-pentalenetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-octahydro-1,3,4,6-pentalentetracarboxylat [German] [ACD/IUPAC Name]
16554-70-4 [RN]
2014-28-0 [RN]
MLS002693230
TETRAMETHYL OCTAHYDROPENTALENE-1,3,4,6-TETRACARBOXYLATE

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

NCIOpen2_007970 [DBID]
NSC122248 [DBID]
NSC59460 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 419.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 182.6±27.4 °C
Index of Refraction: 1.488
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.43
ACD/KOC (pH 5.5): 186.45
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.43
ACD/KOC (pH 7.4): 186.45
Polar Surface Area: 105 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 273.4±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-005  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  819.7
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  930.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-012  atm-m3/mole
   Group Method:   8.48E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.324E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -9.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2813
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0035  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2697  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1844
   Biowin6 (MITI Non-Linear Model):   0.9004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2019
 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):  0.00636 Pa (4.77E-005 mm Hg)
  Log Koa (Koawin est  ): 10.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000472 
       Octanol/air (Koa) model:  0.0216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0364 
       Octanol/air (Koa) model:  0.634 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9657 E-12 cm3/molecule-sec
      Half-Life =     1.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+004
      Log Koc:  4.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.147E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.361  days   
  Kb Half-Life at pH 7:       1.023  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.134 (BCF = 1.36)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.277E+011  hours   (5.323E+009 days)
    Half-Life from Model Lake : 1.394E+012  hours   (5.807E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.92e-007       32.2         1000       
   Water     33.9            360          1000       
   Soil      66              720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 615 hr

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