ChemSpider 2D Image | Methyl {2-[(4S,4aS)-4-(3-furyl)-4a-methyl-8-methylene-2-oxooctahydrooxireno[d]isochromen-7-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetate | C27H32O7

Methyl {2-[(4S,4aS)-4-(3-furyl)-4a-methyl-8-methylene-2-oxooctahydrooxireno[d]isochromen-7-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetate

  • Molecular FormulaC27H32O7
  • Average mass468.539 Da
  • Monoisotopic mass468.214813 Da
  • ChemSpider ID5140764

  • defined stereocentres - 2 of 7 defined stereocentres

More details:

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

{2-[(4S,4aS)-4-(3-Furyl)-4a-méthyl-8-méthylène-2-oxooctahydrooxiréno[d]isochromén-7-yl]-2,6,6-triméthyl-5-oxo-3-cyclohexén-1-yl}acétate de méthyle [French] [ACD/IUPAC Name]
3-Cyclohexene-1-acetic acid, 2-[(4S,4aS)-4-(3-furanyl)octahydro-4a-methyl-8-methylene-2-oxooxireno[d][2]benzopyran-7-yl]-2,6,6-trimethyl-5-oxo-, methyl ester [ACD/Index Name]
Methyl {2-[(4S,4aS)-4-(3-furyl)-4a-methyl-8-methylene-2-oxooctahydrooxireno[d]isochromen-7-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetate [ACD/IUPAC Name]
Methyl-{2-[(4S,4aS)-4-(3-furyl)-4a-methyl-8-methylen-2-oxooctahydrooxireno[d]isochromen-7-yl]-2,6,6-trimethyl-5-oxo-3-cyclohexen-1-yl}acetat [German] [ACD/IUPAC Name]
6488-63-7 [RN]
ANDIROBIN

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

DivK1c_006317 [DBID]
KBio1_001261 [DBID]
KBio2_000964 [DBID]
KBio2_003532 [DBID]
KBio2_006100 [DBID]
KBio3_000683 [DBID]
KBioGR_001623 [DBID]
KBioSS_000964 [DBID]
SPBio_000267 [DBID]
SpecPlus_000221 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.3±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 122.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 165.93
ACD/KOC (pH 5.5): 1350.90
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 165.93
ACD/KOC (pH 7.4): 1350.90
Polar Surface Area: 95 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 373.4±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.9E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 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):  0.07002
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029814 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.956E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -10.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2034
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5645  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9839  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5633
   Biowin6 (MITI Non-Linear Model):   0.0803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8471
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.4964 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9204
      Log Koc:  3.964 

 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 = 3.096 (BCF = 1248)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+009  hours   (8.149E+007 days)
    Half-Life from Model Lake : 2.134E+010  hours   (8.89E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.00081         1.1          1000       
   Water     3.16            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  13.1            3.89e+004    0          
     Persistence Time: 8.78e+003 hr

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