ChemSpider 2D Image | 4-(Methoxycarbonyl)phenyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate | C18H20O6

4-(Methoxycarbonyl)phenyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

  • Molecular FormulaC18H20O6
  • Average mass332.348 Da
  • Monoisotopic mass332.125977 Da
  • ChemSpider ID1678923

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,4S)-4,7,7-Triméthyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate de 4-(méthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.1]heptane-1-carboxylic acid, 4,7,7-trimethyl-3-oxo-, 4-(methoxycarbonyl)phenyl ester, (1R,4S)- [ACD/Index Name]
4-(Methoxycarbonyl)phenyl (1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate [ACD/IUPAC Name]
4-(Methoxycarbonyl)phenyl-(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-carboxylat [German] [ACD/IUPAC Name]

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

ZINC02891102 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 206.8±24.6 °C
Index of Refraction: 1.554
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.49
ACD/KOC (pH 5.5): 312.73
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.49
ACD/KOC (pH 7.4): 312.73
Polar Surface Area: 79 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 261.7±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-007  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  169.5
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.115E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -6.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5601
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.5948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0314
   Biowin6 (MITI Non-Linear Model):   0.9240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5911
 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):  0.00052 Pa (3.9E-006 mm Hg)
  Log Koa (Koawin est  ): 8.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00577 
       Octanol/air (Koa) model:  7.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.00568 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1742 E-12 cm3/molecule-sec
      Half-Life =     3.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8878
      Log Koc:  3.948 

 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 = 0.805 (BCF = 6.38)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.425E+005  hours   (5938 days)
    Half-Life from Model Lake : 1.555E+006  hours   (6.478E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.0656          80.9         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.3            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.8e+003 hr

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