ChemSpider 2D Image | (2R,3aR,5S,7aR,7bS,9aR,10R,12aS,12bS)-5-Ethoxy-2-methoxy-7a,9a-dimethyl-10-[(2R)-6-methyl-2-heptanyl]hexadecahydro-3aH-benzo[b]indeno[5,4-d]oxepin-3a-yl hydroperoxide | C30H54O5

(2R,3aR,5S,7aR,7bS,9aR,10R,12aS,12bS)-5-Ethoxy-2-methoxy-7a,9a-dimethyl-10-[(2R)-6-methyl-2-heptanyl]hexadecahydro-3aH-benzo[b]indeno[5,4-d]oxepin-3a-yl hydroperoxide

  • Molecular FormulaC30H54O5
  • Average mass494.747 Da
  • Monoisotopic mass494.397125 Da
  • ChemSpider ID8680779
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(2R,3aR,5S,7aR,7bS,9aR,10R,12aS,12bS)-5-Ethoxy-2-methoxy-7a,9a-dimethyl-10-[(2R)-6-methyl-2-heptanyl]hexadecahydro-3aH-benzo[b]indeno[5,4-d]oxepin-3a-yl hydroperoxide [ACD/IUPAC Name]
(2R,3aR,5S,7aR,7bS,9aR,10R,12aS,12bS)-5-Ethoxy-2-methoxy-7a,9a-dimethyl-10-[(2R)-6-methyl-2-heptanyl]hexadecahydro-3aH-benzo[b]indeno[5,4-d]oxepin-3a-ylhydroperoxid [German] [ACD/IUPAC Name]
Hydroperoxide, (2R,3aR,5S,7aR,7bS,9aR,10R,12aS,12bS)-10-[(1R)-1,5-dimethylhexyl]-5-ethoxyhexadecahydro-2-methoxy-7a,9a-dimethyl-3aH-benz[b]indeno[5,4-d]oxepin-3a-yl [ACD/Index Name]
Hydroperoxyde de (2R,3aR,5S,7aR,7bS,9aR,10R,12aS,12bS)-5-éthoxy-2-méthoxy-7a,9a-diméthyl-10-[(2R)-6-méthyl-2-heptanyl]hexadécahydro-3aH-benzo[b]indéno[5,4-d]oxépin-3a-yle [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 559.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.7±6.0 kJ/mol
Flash Point: 292.1±30.1 °C
Index of Refraction: 1.510
Molar Refractivity: 141.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 9.12
ACD/LogD (pH 5.5): 8.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1009958.31
ACD/LogD (pH 7.4): 8.51
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1009855.19
Polar Surface Area: 57 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 39.9±5.0 dyne/cm
Molar Volume: 471.6±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) =  7.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-010  (Modified Grain method)
    Subcooled liquid VP: 2.38E-008 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):  0.0001581
       log Kow used: 7.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.594E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.83  (KowWin est)
  Log Kaw used:  -7.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0819
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4434  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6444  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2208
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4465
 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):  3.17E-006 Pa (2.38E-008 mm Hg)
  Log Koa (Koawin est  ): 15.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  984 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7728 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.744E+005
      Log Koc:  5.676 

 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 = 3.669 (BCF = 4661)
       log Kow used: 7.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.153E+006  hours   (1.314E+005 days)
    Half-Life from Model Lake :  3.44E+007  hours   (1.433E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00779         3.53         1000       
   Water     0.683           4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  53.4            3.89e+004    0          
     Persistence Time: 1.23e+004 hr




                    

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