MFCD00022353

Molecular FormulaC₁₀H₁₆O₂
Average mass168.233 Da
Monoisotopic mass168.115036 Da
ChemSpider ID202849

More details:

Names and Synonyms
Database ID(s)

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

1-Methyl-4-(2-methyl-2-oxiranyl)-7-oxabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]

1-Methyl-4-(2-methyl-2-oxiranyl)-7-oxabicyclo[4.1.0]heptane [ACD/IUPAC Name]

1-Méthyl-4-(2-méthyl-2-oxiranyl)-7-oxabicyclo[4.1.0]heptane [French] [ACD/IUPAC Name]

1-Methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

1-Methyl-4-(2-methyloxiranyl)-7-oxabicyclo(4.1.0)heptane

202-475-1 [EINECS]

4-(1,2-Epoxy-1-methylethyl)-1-methyl-7-oxabicyclo(4.1.0)heptane

7-Oxabicyclo(4.1.0)heptane, 1-methyl-4-(2-methyloxiranyl)-

7-OXABICYCLO(4.1.0)HEPTANE, 4-(1,2-EPOXY-1-METHYLETHYL)-1-METHYL-

7-Oxabicyclo[4.1.0]heptane, 1-methyl-4- (2-methyloxiranyl)-

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

NCI60_002581 [DBID]

NSC 30545 [DBID]

NSC30545 [DBID]

NSC54753 [DBID]

Unox 269 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography

Retention Index (Kovats):

1128 (estimated with error: 68) NIST Spectra mainlib_71236, replib_109386

Retention Index (Normal Alkane):

Retention Index (Linear):

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

Density:	1.1±0.1 g/cm³
Boiling Point:	246.2±8.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	46.4±3.0 kJ/mol
Flash Point:	95.2±12.3 °C
Index of Refraction:	1.529
Molar Refractivity:	45.4±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	0.30
ACD/LogD (pH 5.5):	1.08
ACD/BCF (pH 5.5):	3.89
ACD/KOC (pH 5.5):	91.97
ACD/LogD (pH 7.4):	1.08
ACD/BCF (pH 7.4):	3.89
ACD/KOC (pH 7.4):	91.97
Polar Surface Area:	25 Å²
Polarizability:	18.0±0.5 10^-24cm³
Surface Tension:	49.3±3.0 dyne/cm
Molar Volume:	147.4±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.412  (Modified Grain method)
    Subcooled liquid VP: 0.439 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):  1151
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7025.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-006  atm-m3/mole
   Group Method:   2.68E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.924E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -4.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3951
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4544
   Biowin6 (MITI Non-Linear Model):   0.2647
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9072
 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):  58.5 Pa (0.439 mm Hg)
  Log Koa (Koawin est  ): 6.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13E-008 
       Octanol/air (Koa) model:  3.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.1E-006 
       Octanol/air (Koa) model:  2.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4893 E-12 cm3/molecule-sec
      Half-Life =     0.549 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.98E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.18
      Log Koc:  1.086 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.809E+000  L/mol-sec
  Ka Half-Life at pH 7:      13.811  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.865 (BCF = 7.333)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      382.9  hours   (15.96 days)
    Half-Life from Model Lake :       4286  hours   (178.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.694           13.2         1000       
   Water     30.4            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 809 hr

Click to predict properties on the Chemicalize site

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MFCD00022353

More details:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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