ChemSpider 2D Image | (3aS,5S,6R)-10-[(2S,3S,4S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one | C29H50O6

(3aS,5S,6R)-10-[(2S,3S,4S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one

  • Molecular FormulaC29H50O6
  • Average mass494.704 Da
  • Monoisotopic mass494.360748 Da
  • ChemSpider ID17346795
  • defined stereocentres - 6 of 13 defined stereocentres


More details:






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

(3aS,5S,6R)-10-[(2S,3S,4S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-on [German] [ACD/IUPAC Name]
(3aS,5S,6R)-10-[(2S,3S,4S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one [ACD/IUPAC Name]
(3aS,5S,6R)-10-[(2S,3S,4S)-5-Éthyl-3,4-dihydroxy-6-méthyl-2-heptanyl]-5,6-dihydroxy-7a,9a-diméthylhexadécahydro-3H-benzo[c]indéno[5,4-e]oxépin-3-one [French] [ACD/IUPAC Name]
3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2S,3S)-4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (3aS,5S,6R)- [ACD/Index Name]
(2?,3?,22S,23S)-tetrahydroxy-B-homo-7-oxastigmastan-6-one
22(S),23(S)-Homobrassinolide
80483-89-2 [RN]

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

H1267_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 643.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.7±6.0 kJ/mol
Flash Point: 203.2±25.0 °C
Index of Refraction: 1.533
Molar Refractivity: 135.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.62
ACD/KOC (pH 5.5): 2159.86
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.62
ACD/KOC (pH 7.4): 2159.85
Polar Surface Area: 107 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 437.6±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-018  (Modified Grain method)
    Subcooled liquid VP: 2.33E-015 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):  2.021
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-011  atm-m3/mole
   Group Method:   1.65E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.646E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -9.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9533
   Biowin2 (Non-Linear Model)     :   0.7480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3876
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9741
 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):  3.11E-013 Pa (2.33E-015 mm Hg)
  Log Koa (Koawin est  ): 12.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+006 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7841 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.457E+004
      Log Koc:  4.976 

 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 = 1.629 (BCF = 42.57)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.964E+007  hours   (2.902E+006 days)
    Half-Life from Model Lake : 7.597E+008  hours   (3.165E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.124           3.43         1000       
   Water     18.2            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.432           8.1e+003     0          
     Persistence Time: 1.12e+003 hr




                    

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