ChemSpider 2D Image | Bis[(4-methyl-7-oxabicyclo[4.1.0]hept-3-yl)methyl] adipate | C22H34O6

Bis[(4-methyl-7-oxabicyclo[4.1.0]hept-3-yl)methyl] adipate

  • Molecular FormulaC22H34O6
  • Average mass394.502 Da
  • Monoisotopic mass394.235535 Da
  • ChemSpider ID15322

More details:

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

217-857-3 [EINECS]
Adipate de bis[(4-méthyl-7-oxabicyclo[4.1.0]hept-3-yl)méthyle] [French] [ACD/IUPAC Name]
Bis[(4-methyl-7-oxabicyclo[4.1.0]hept-3-yl)methyl] adipate [ACD/IUPAC Name]
Bis[(4-methyl-7-oxabicyclo[4.1.0]hept-3-yl)methyl]adipat [German] [ACD/IUPAC Name]
Hexanedioic acid, bis[(4-methyl-7-oxabicyclo[4.1.0]hept-3-yl)methyl] ester [ACD/Index Name]
1,6-BIS({4-METHYL-7-OXABICYCLO[4.1.0]HEPTAN-3-YL}METHYL) HEXANEDIOATE
1985-84-8 [RN]
77865-78-2 [RN]
Adipic acid, bis(3,4-epoxy-6-methylcyclohexylmethyl) ester
Bis((3,4-epoxy-6-methylcyclohexyl)methyl) adipate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EP-289 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 209.2±20.4 °C
Index of Refraction: 1.495
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 300.02
ACD/KOC (pH 5.5): 2064.19
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 300.02
ACD/KOC (pH 7.4): 2064.19
Polar Surface Area: 78 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 352.1±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-007  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.3135
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3483 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-011  atm-m3/mole
   Group Method:   4.66E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.636E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -8.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2134
   Biowin2 (Non-Linear Model)     :   0.2153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7047
   Biowin6 (MITI Non-Linear Model):   0.1599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4976
 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):  0.000376 Pa (2.82E-006 mm Hg)
  Log Koa (Koawin est  ): 13.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00798 
       Octanol/air (Koa) model:  6.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7239 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  447.2
      Log Koc:  2.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.030E-002  L/mol-sec
  Kb Half-Life at pH 8:     114.117  days   
  Kb Half-Life at pH 7:       3.124  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.535E+000  L/mol-sec
  Ka Half-Life at pH 7:      52.258  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.928 (BCF = 847.1)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+007  hours   (1.012E+006 days)
    Half-Life from Model Lake : 2.648E+008  hours   (1.104E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.000418        9.26         1000       
   Water     9.37            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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