ChemSpider 2D Image | Hyperatomarin | C25H36O4

Hyperatomarin

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID9190052

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,5R,7R,8S)-4-Hydroxy-3-isobutyryl-8-methyl-7-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-en-2,9-dion [German] [ACD/IUPAC Name]
(1R,5R,7R,8S)-4-Hydroxy-3-isobutyryl-8-methyl-7-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione [ACD/IUPAC Name]
(1R,5R,7R,8S)-4-Hydroxy-3-isobutyryl-8-méthyl-7-(3-méthyl-2-butén-1-yl)-8-(4-méthyl-3-pentén-1-yl)bicyclo[3.3.1]non-3-ène-2,9-dione [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]non-3-ene-2,9-dione, 4-hydroxy-8-methyl-7-(3-methyl-2-buten-1-yl)-3-(2-methyl-1-oxopropyl)-8-(4-methyl-3-penten-1-yl)-, (1R,5R,7R,8S)- [ACD/Index Name]
Hyperatomarin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.0±6.0 kJ/mol
Flash Point: 290.2±26.6 °C
Index of Refraction: 1.516
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 980.55
ACD/KOC (pH 5.5): 1981.39
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 19.61
ACD/KOC (pH 7.4): 39.63
Polar Surface Area: 71 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 380.5±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-013  (Modified Grain method)
    Subcooled liquid VP: 4.49E-011 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):  0.002854
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011466 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.482E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -11.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5521
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1944  (months      )
   Biowin4 (Primary Survey Model) :   3.1792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2723
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3347
 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):  5.99E-009 Pa (4.49E-011 mm Hg)
  Log Koa (Koawin est  ): 18.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  501 
       Octanol/air (Koa) model:  1.04E+006 
   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 = 281.2001 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.387 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 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    :  5498
      Log Koc:  3.740 

 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 = 4.731 (BCF = 5.384e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.775E+010  hours   (7.398E+008 days)
    Half-Life from Model Lake : 1.937E+011  hours   (8.07E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00155         0.235        1000       
   Water     1.45            1.44e+003    1000       
   Soil      35              2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

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