ChemSpider 2D Image | (6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.0~2,6~]dec-1-yl)methyl pivalate | C15H22O5

(6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-1-yl)methyl pivalate

  • Molecular FormulaC15H22O5
  • Average mass282.332 Da
  • Monoisotopic mass282.146729 Da
  • ChemSpider ID3348660

More details:






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

(6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-1-yl)methyl pivalate [ACD/IUPAC Name]
(6-Methyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]dec-1-yl)methylpivalat [German] [ACD/IUPAC Name]
Pivalate de (6-méthyl-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]déc-1-yl)méthyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, (hexahydro-7a-methyl-1-oxo-4,7-epoxyisobenzofuran-4(1H)-yl)methyl ester [ACD/Index Name]

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

AG-650/41069214 [DBID]
MLS000698381 [DBID]
SMR000225910 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 400.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 176.7±23.2 °C
Index of Refraction: 1.512
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.48
ACD/KOC (pH 5.5): 174.06
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 174.06
Polar Surface Area: 62 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 234.7±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-006  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  2138
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.592E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -7.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0623
   Biowin2 (Non-Linear Model)     :   0.1915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2106  (months      )
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8991
   Biowin6 (MITI Non-Linear Model):   0.7883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6536
 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):  0.00732 Pa (5.49E-005 mm Hg)
  Log Koa (Koawin est  ): 8.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00041 
       Octanol/air (Koa) model:  9.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0317 
       Octanol/air (Koa) model:  0.00723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.0946 E-12 cm3/molecule-sec
      Half-Life =     0.484 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.97
      Log Koc:  1.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.077 (BCF = 1.193)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+006  hours   (6.073E+004 days)
    Half-Life from Model Lake :  1.59E+007  hours   (6.625E+005 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       0.00719         11.6         1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

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