ChemSpider 2D Image | (1R,4R)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane | C10H16O

(1R,4R)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID4937884
  • defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(1R,4R)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
(1R,4R)-4-Isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane [ACD/IUPAC Name]
(1R,4R)-4-Isopropényl-1-méthyl-7-oxabicyclo[4.1.0]heptane [French] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane, 1-methyl-4-(1-methylethenyl)-, (1R,4R)- [ACD/Index Name]
(+)-(E)-Limonene oxide
(+)-CIS-LIMONENE 1,2-EPOXIDE
(+)-CIS-LIMONENE-1,2-EPOXIDE
1354216-23-1 [RN]
4680-24-4 [RN]
Limonene oxide, trans-
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  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1130 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 6909304; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 19, 2004, 406-412.) NIST Spectra nist ri
      1139 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 6909304; Active phase: DB-5; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Flavornet, 2004.) NIST Spectra nist ri
      1472 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 6909304; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 19, 2004, 406-412.) NIST Spectra nist ri
    • Retention Index (Linear):

      1470 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 6909304; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov * C. sinensis Osbeck) * C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 51, 2003, 2687-2692., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 6909304; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 48, 2000, 4868-4873.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.491
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 43.26
ACD/KOC (pH 5.5): 516.13
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 43.26
ACD/KOC (pH 7.4): 516.13
Polar Surface Area: 13 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 156.5±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) =  3.43
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  113.5 @ 50 mm Hg deg C
    VP  (exp database):  6.23E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  137.2
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -1.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1438
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4256
   Biowin6 (MITI Non-Linear Model):   0.2629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3427
 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):  83.1 Pa (0.623 mm Hg)
  Log Koa (Koawin est  ): 4.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  2.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.89E-006 
       Octanol/air (Koa) model:  1.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.8129 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120.2
      Log Koc:  2.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.742E+000  L/mol-sec
  Ka Half-Life at pH 7:      13.970  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00045 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.864  hours
    Half-Life from Model Lake :      134.7  hours   (5.613 days)

 Removal In Wastewater Treatment:
    Total removal:              22.77  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.00  percent
    Total to Air:               15.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.364           3.47         1000       
   Water     13.5            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.485           8.1e+003     0          
     Persistence Time: 750 hr




                    

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