ChemSpider 2D Image | 3,4-Epoxycyclohexylmethyl-3’,4’-epoxycyclohexane carboxylate | C14H20O4

3,4-Epoxycyclohexylmethyl-3’,4’-epoxycyclohexane carboxylate

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID16058

More details:

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

219-207-4 [EINECS]
3,4-Epoxycyclohexylmethyl-3’,4’-epoxycyclohexane carboxylate [Wiki]
7-Oxabicyclo[4.1.0]hept-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]hept-3-ylmethyl-7-oxabicyclo[4.1.0]heptan-3-carboxylat [German] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane-3-carboxylate de 7-oxabicyclo[4.1.0]hept-3-ylméthyle [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 7-oxabicyclo[4.1.0]hept-3-ylmethyl ester [ACD/Index Name]
UNII:S224DEL3P4
(3,4-epoxycyclohexane)methyl 3',4'-epoxycyclohexyl-carboxylate
(3,4-Epoxycyclohexyl)methyl 3,4-epoxycyclohexylcarboxylate
(7-oxabicyclo[4.1.0]hept-3-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

407208_ALDRICH [DBID]
BRN 1381750 [DBID]
ERL-4221 [DBID]
HSDB 5873 [DBID]
UT 632 [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: 363.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 160.5±21.0 °C
Index of Refraction: 1.529
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.53
ACD/KOC (pH 5.5): 200.36
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.53
ACD/KOC (pH 7.4): 200.36
Polar Surface Area: 51 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 206.1±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000597  (Modified Grain method)
    MP  (exp database):  -37 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  216.7
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1210.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-009  atm-m3/mole
   Group Method:   1.41E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.146E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -6.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1069
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5506
   Biowin6 (MITI Non-Linear Model):   0.1893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0360
 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):  0.0796 Pa (0.000597 mm Hg)
  Log Koa (Koawin est  ): 9.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77E-005 
       Octanol/air (Koa) model:  0.000383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00136 
       Mackay model           :  0.00301 
       Octanol/air (Koa) model:  0.0297 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2686 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.92
      Log Koc:  1.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.419E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.421  years  
  Kb Half-Life at pH 7:      34.213  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.563E+000  L/mol-sec
  Ka Half-Life at pH 7:      31.302  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.126 (BCF = 13.37)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.527E+005  hours   (1.053E+004 days)
    Half-Life from Model Lake : 2.757E+006  hours   (1.149E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0641          15.8         1000       
   Water     19.9            360          1000       
   Soil      80              720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 722 hr

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