ChemSpider 2D Image | 4-Isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptan | C18H26O2

4-Isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptan

  • Molecular FormulaC18H26O2
  • Average mass274.398 Da
  • Monoisotopic mass274.193268 Da
  • ChemSpider ID163945

More details:

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

(±)-2-Exo-(2-methylbenzyloxy)-1-methyl-4-isopropyl-7-oxabicyclo-[2.2.1]heptane
1-methyl-2-[(2-methylbenzyl)oxy]-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane
4-Isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptan
4-Isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptan [German] [ACD/IUPAC Name]
4-Isopropyl-1-methyl-2-[(2-methylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptane [ACD/IUPAC Name]
4-Isopropyl-1-méthyl-2-[(2-méthylbenzyl)oxy]-7-oxabicyclo[2.2.1]heptane [French] [ACD/IUPAC Name]
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]- [ACD/Index Name]
Argold [Trade name]
Cinch [Trade name]
exo-(±)-1-Methyl-4-(1-methylethyl)-2-[(2-methylphenyl)methoxy]-7-oxabicyclo[2.2.1]heptane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Caswell No. 731G [DBID]
SD 95481 [DBID]
C10903 [DBID]
  • Miscellaneous

    • Chemical Class:

      An oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group. ChEBI CHEBI:145562

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 123.0±21.9 °C
Index of Refraction: 1.533
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1034.50
ACD/KOC (pH 5.5): 5006.62
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1034.50
ACD/KOC (pH 7.4): 5006.62
Polar Surface Area: 18 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 263.2±5.0 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) =  4.55
    Log Kow (Exper. database match) =  4.62
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000976  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  313 deg C
    VP  (exp database):  7.57E-05 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.955
       log Kow used: 4.62 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  63 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1247 mg/L
    Wat Sol (Exper. database match) =  63.00
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-007  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
   Exper Database: 4.34E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (exp database)
  Log Kaw used:  -4.751  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3910
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0763  (months      )
   Biowin4 (Primary Survey Model) :   3.0569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0748
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8329
 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):  0.0101 Pa (7.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000297 
       Octanol/air (Koa) model:  0.000577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9606 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1320
      Log Koc:  3.120 

 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 = 2.857 (BCF = 720.1)
       log Kow used: 4.62 (expkow database)

 Volatilization from Water:
    Henry LC:  4.34E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2236  hours   (93.18 days)
    Half-Life from Model Lake : 2.454E+004  hours   (1022 days)

 Removal In Wastewater Treatment:
    Total removal:              62.17  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.59  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0978          4.28         1000       
   Water     11.1            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 1.92e+003 hr

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