ChemSpider 2D Image | 3,5-Dimethylphenyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C18H22O4

3,5-Dimethylphenyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID2250726

More details:






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

2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, 3,5-dimethylphenyl ester [ACD/Index Name]
3,5-Dimethylphenyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
3,5-Dimethylphenyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]
4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de 3,5-diméthylphényle [French] [ACD/IUPAC Name]
(3,5-dimethylphenyl) 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate
3,5-dimethylphenyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptanecarboxylate
4,7,7-Trimethyl-3-oxo-2-oxa-bicyclo[2.2.1]heptane-1-carboxylic acid 3,5-dimethyl-phenyl ester
618400-33-2 [RN]
C18H22O4

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

Density: 1.2±0.1 g/cm3
Boiling Point: 424.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.1±23.8 °C
Index of Refraction: 1.551
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.36
ACD/KOC (pH 5.5): 623.70
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.36
ACD/KOC (pH 7.4): 623.70
Polar Surface Area: 53 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 256.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-007  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  21.42
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.519E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -4.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5095
   Biowin2 (Non-Linear Model)     :   0.9458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0253  (months      )
   Biowin4 (Primary Survey Model) :   3.2720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8512
   Biowin6 (MITI Non-Linear Model):   0.8009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3315
 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):  0.000881 Pa (6.61E-006 mm Hg)
  Log Koa (Koawin est  ): 7.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  6.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.000548 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2876 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2441
      Log Koc:  3.387 

 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 = 1.775 (BCF = 59.5)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      718.7  hours   (29.95 days)
    Half-Life from Model Lake :       7987  hours   (332.8 days)

 Removal In Wastewater Treatment:
    Total removal:               8.00  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.78  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.345           15.8         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.606           1.3e+004     0          
     Persistence Time: 1.65e+003 hr




                    

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