ChemSpider 2D Image | Jatrophatrione | C20H26O3

Jatrophatrione

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID4444733

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aR,6Z,9R,10aS,11aS)-2,3,3a,10,10a,11a-Hexahydro-3,3,6,9,11a-pentamethyl-1H-dicyclopenta[a,d]cyclononene-1,5,11(4H,9H)-trione
(3aR,6Z,9R,10aS,11aS)-3,3,6,9,11a-Pentamethyl-2,3,3a,10,10a,11a-hexahydro-1H-dicyclopenta[a,d][9]annulen-1,5,11(4H,9H)-trion [German] [ACD/IUPAC Name]
(3aR,6Z,9R,10aS,11aS)-3,3,6,9,11a-Pentamethyl-2,3,3a,10,10a,11a-hexahydro-1H-dicyclopenta[a,d][9]annulene-1,5,11(4H,9H)-trione [ACD/IUPAC Name]
(3aR,6Z,9R,10aS,11aS)-3,3,6,9,11a-Pentaméthyl-2,3,3a,10,10a,11a-hexahydro-1H-dicyclopenta[a,d][9]annulène-1,5,11(4H,9H)-trione [French] [ACD/IUPAC Name]
1H-Dicyclopenta[a,d]cyclononene-1,5,11(4H,9H)-trione, 2,3,3a,10,10a,11a-hexahydro-3,3,6,9,11a-pentamethyl-, (3aR,6Z,9R,10aS,11aS)- [ACD/Index Name]
58298-76-3 [RN]
Jatrophatrione
(1S,3S,7R,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-10,12-diene-2,4,9-trione
2,3,3α,10,10α,11α-Hexahydro-3,3,6,9,11α-pentamethyl-1H-dicyclopenta(a,d)cyclononene-1,5,11(4H,9H)-trione

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

C09119 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 485.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 209.0±22.5 °C
Index of Refraction: 1.540
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.07
ACD/KOC (pH 5.5): 1214.90
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.07
ACD/KOC (pH 7.4): 1214.90
Polar Surface Area: 51 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 281.0±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  1.238
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.889 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 :   3.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.044E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -8.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2505
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0126  (months      )
   Biowin4 (Primary Survey Model) :   3.0206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3761
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7946
 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):  0.000619 Pa (4.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00485 
       Octanol/air (Koa) model:  6.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.3495 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.023 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.214 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5596
      Log Koc:  3.748 

 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 = 2.827 (BCF = 671.3)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+007  hours   (1.208E+006 days)
    Half-Life from Model Lake : 3.164E+008  hours   (1.318E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000179        0.11         1000       
   Water     7.75            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.2             1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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