ChemSpider 2D Image | 6-Formyl-4,6b-dihydroxy-3-isopropyl-11b,13a-dimethyl-7-oxo-1,2,3b,4,6a,6b,8,9,10a,11a,11b,12,13,13a-tetradecahydro-7H-indeno[5'',4'':3',4']cyclohepta[1',2':4,5]furo[2,3-b]pyran-8-yl acetate | C27H36O8

6-Formyl-4,6b-dihydroxy-3-isopropyl-11b,13a-dimethyl-7-oxo-1,2,3b,4,6a,6b,8,9,10a,11a,11b,12,13,13a-tetradecahydro-7H-indeno[5'',4'':3',4']cyclohepta[1',2':4,5]furo[2,3-b]pyran-8-yl acetate

  • Molecular FormulaC27H36O8
  • Average mass488.570 Da
  • Monoisotopic mass488.241028 Da
  • ChemSpider ID2876742

More details:






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

6-Formyl-4,6b-dihydroxy-3-isopropyl-11b,13a-dimethyl-7-oxo-1,2,3b,4,6a,6b,8,9,10a,11a,11b,12,13,13a-tetradecahydro-7H-indeno[5'',4'':3',4']cyclohepta[1',2':4,5]furo[2,3-b]pyran-8-yl acetate [ACD/IUPAC Name]
6-Formyl-4,6b-dihydroxy-3-isopropyl-11b,13a-dimethyl-7-oxo-1,2,3b,4,6a,6b,8,9,10a,11a,11b,12,13,13a-tetradecahydro-7H-indeno[5'',4'':3',4']cyclohepta[1',2':4,5]furo[2,3-b]pyran-8-yl-acetat [German] [ACD/IUPAC Name]
7H-Indeno[5'',4'':3',4']cyclohepta[1',2':4,5]furo[2,3-b]pyran-6-carboxaldehyde, 8-(acetyloxy)-1,2,3b,4,6a,6b,8,9,10a,11a,11b,12,13,13a-tetradecahydro-4,6b-dihydroxy-11b,13a-dimethyl-3-(1-methylethyl)- 7-oxo- [ACD/Index Name]
Acétate de 6-formyl-4,6b-dihydroxy-3-isopropyl-11b,13a-diméthyl-7-oxo-1,2,3b,4,6a,6b,8,9,10a,11a,11b,12,13,13a-tétradécahydro-7H-indéno[5'',4'':3',4']cyclohepta[1',2':4,5]furo[2,3-b]pyran-8-yle [French] [ACD/IUPAC Name]
Striatin E

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

nchembio.2007.59-comp10 [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: 648.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 109.5±6.0 kJ/mol
Flash Point: 213.7±25.0 °C
Index of Refraction: 1.586
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 4.60
ACD/BCF (pH 5.5): 1843.51
ACD/KOC (pH 5.5): 7570.88
ACD/LogD (pH 7.4): 4.60
ACD/BCF (pH 7.4): 1843.34
ACD/KOC (pH 7.4): 7570.17
Polar Surface Area: 119 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 371.9±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-016  (Modified Grain method)
    Subcooled liquid VP: 1.11E-013 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):  7.364
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1094.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.256E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -13.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1072
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7658  (months      )
   Biowin4 (Primary Survey Model) :   3.1959  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6293
   Biowin6 (MITI Non-Linear Model):   0.0416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6464
 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):  1.48E-011 Pa (1.11E-013 mm Hg)
  Log Koa (Koawin est  ): 15.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+005 
       Octanol/air (Koa) model:  1.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.3279 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    89.907997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.355 Min
   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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.158 (BCF = 14.4)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+012  hours   (5.773E+010 days)
    Half-Life from Model Lake : 1.512E+013  hours   (6.298E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.00777         0.239        1000       
   Water     21.2            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 1.37e+003 hr




                    

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