ChemSpider 2D Image | (1S,3R,3aR,4E,5R,7aR)-4-Ethylidene-5-(1,3,3-trimethylcyclohexyl)octahydro-2-benzofuran-1,3-diyl diacetate | C23H36O5

(1S,3R,3aR,4E,5R,7aR)-4-Ethylidene-5-(1,3,3-trimethylcyclohexyl)octahydro-2-benzofuran-1,3-diyl diacetate

  • Molecular FormulaC23H36O5
  • Average mass392.529 Da
  • Monoisotopic mass392.256287 Da
  • ChemSpider ID10471145

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,3R,3aR,4E,5R,7aR)-4-Ethyliden-5-(1,3,3-trimethylcyclohexyl)octahydro-2-benzofuran-1,3-diyl-diacetat [German] [ACD/IUPAC Name]
(1S,3R,3aR,4E,5R,7aR)-4-Ethylidene-5-(1,3,3-trimethylcyclohexyl)octahydro-2-benzofuran-1,3-diyl diacetate [ACD/IUPAC Name]
1,3-Isobenzofurandiol, 4-ethylideneoctahydro-5-(1,3,3-trimethylcyclohexyl)-, diacetate, (1S,3R,3aR,4E,5R,7aR)- [ACD/Index Name]
Diacétate de (1S,3R,3aR,4E,5R,7aR)-4-éthylidène-5-(1,3,3-triméthylcyclohexyl)octahydro-2-benzofurane-1,3-diyle [French] [ACD/IUPAC Name]
106231-25-8 [RN]
9,11-dihydrogracilin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 453.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 192.5±28.8 °C
Index of Refraction: 1.511
Molar Refractivity: 107.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14433.36
ACD/KOC (pH 5.5): 33026.55
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14433.36
ACD/KOC (pH 7.4): 33026.55
Polar Surface Area: 62 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 39.7±5.0 dyne/cm
Molar Volume: 358.9±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.09E-007  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  0.02234
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.177E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  -6.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1938
   Biowin2 (Non-Linear Model)     :   0.2172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1792  (months      )
   Biowin4 (Primary Survey Model) :   3.4227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5577
   Biowin6 (MITI Non-Linear Model):   0.0906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8197
 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):  0.00072 Pa (5.4E-006 mm Hg)
  Log Koa (Koawin est  ): 12.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00417 
       Octanol/air (Koa) model:  1.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.0347 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.965 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4849
      Log Koc:  3.686 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.611E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.914  years  
  Kb Half-Life at pH 7:      39.144  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.973 (BCF = 9402)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.716E+005  hours   (7150 days)
    Half-Life from Model Lake : 1.872E+006  hours   (7.801E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.43  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.66  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       0.00458         0.48         1000       
   Water     2.69            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement