ChemSpider 2D Image | Cyanthiwigin B | C20H28O2

Cyanthiwigin B

  • Molecular FormulaC20H28O2
  • Average mass300.435 Da
  • Monoisotopic mass300.208923 Da
  • ChemSpider ID405636

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(3aR,5aR,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-3a,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]inden-3,4-dion [German] [ACD/IUPAC Name]
(3aR,5aR,10aR,10bS)-1-Isopropyl-3a,5a,8-trimethyl-3a,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]indene-3,4-dione [ACD/IUPAC Name]
(3aR,5aR,10aR,10bS)-1-Isopropyl-3a,5a,8-triméthyl-3a,5,5a,6,9,10,10a,10b-octahydrocyclohepta[e]indène-3,4-dione [French] [ACD/IUPAC Name]
Cyanthiwigin B
Cyclohept(e)indene-3,4-dione, 3a,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aR,5aR,10aR,10bS)-
Cyclohept[e]indene-3,4-dione, 3a,5,5a,6,9,10,10a,10b-octahydro-3a,5a,8-trimethyl-1-(1-methylethyl)-, (3aR,5aR,10aR,10bS)- [ACD/Index Name]
150998-99-5 [RN]

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

AIDS028276 [DBID]
AIDS-028276 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 416.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 155.8±25.7 °C
Index of Refraction: 1.524
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1251.23
ACD/KOC (pH 5.5): 5736.83
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1251.23
ACD/KOC (pH 7.4): 5736.83
Polar Surface Area: 34 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 287.6±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-006  (Modified Grain method)
    Subcooled liquid VP: 3.44E-005 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):  0.05207
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.587E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -5.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2503
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0660  (months      )
   Biowin4 (Primary Survey Model) :   3.0629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2566
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7281
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 11.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.3566 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.704 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.0364 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3552
      Log Koc:  3.551 

 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 = 4.142 (BCF = 1.386e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8826  hours   (367.8 days)
    Half-Life from Model Lake : 9.643E+004  hours   (4018 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00449         0.393        1000       
   Water     2.29            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  63.8            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

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