ChemSpider 2D Image | IN00339 | C24H30O5

IN00339

  • Molecular FormulaC24H30O5
  • Average mass398.492 Da
  • Monoisotopic mass398.209320 Da
  • ChemSpider ID45299

More details:

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

2-(2-Hydroxy-2-propanyl)-4a-methyl-9-(2-methyl-3-buten-2-yl)-2,3,4,4a,12,12a-hexahydro-8H-dipyrano[3,2-b:3',2'-g]chromen-8-on [German] [ACD/IUPAC Name]
2-(2-Hydroxy-2-propanyl)-4a-methyl-9-(2-methyl-3-buten-2-yl)-2,3,4,4a,12,12a-hexahydro-8H-dipyrano[3,2-b:3',2'-g]chromen-8-one [ACD/IUPAC Name]
2-(2-Hydroxy-2-propanyl)-4a-méthyl-9-(2-méthyl-3-butén-2-yl)-2,3,4,4a,12,12a-hexahydro-8H-dipyrano[3,2-b:3',2'-g]chromén-8-one [French] [ACD/IUPAC Name]
8H-Dipyrano[3,2-b:3',2'-g][1]benzopyran-8-one, 9-(1,1-dimethyl-2-propen-1-yl)-2,3,4,4a,12,12a-hexahydro-2-(1-hydroxy-1-methylethyl)-4a-methyl- [ACD/Index Name]
IN00339
67604-65-3 [RN]
8H-DIPYRANO(3,2-b:3',2'-g)(1)BENZOPYRAN-8-ONE, 2,3,4,4a,12,12a-HEXAHYDRO-9-(1,1-
8H-Dipyrano(3,2-b:3',2'-g)(1)benzopyran-8-one, 2,3,4,4a,12,12a-hexahydro-9-(1,1-dimethyl-2-propenyl)-2-(1-hydroxy-1-methylethyl)-4a-methyl-
8H-Dipyrano(3,2-b:3',2'-g)(1)benzopyran-8-one, 9-(1,1-dimethyl-2-propenyl)-2,3,4,4a,12,12a-hexahydro-2-(1-hydroxy-1-methylethyl)-4a-methyl-
Clausmarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC380683 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 542.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 182.6±23.6 °C
Index of Refraction: 1.564
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3160.65
ACD/KOC (pH 5.5): 11136.14
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3160.65
ACD/KOC (pH 7.4): 11136.14
Polar Surface Area: 65 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 335.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.1E-010 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):  1.027
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.157E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0194
   Biowin2 (Non-Linear Model)     :   0.0128
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6807  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0403  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3218
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2397
 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):  1.47E-008 Pa (1.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  205 
       Octanol/air (Koa) model:  2.3E+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 = 196.9421 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   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    :  1064
      Log Koc:  3.027 

 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 = 2.901 (BCF = 796)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.35E+009  hours   (3.896E+008 days)
    Half-Life from Model Lake :  1.02E+011  hours   (4.25E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.00182         1.18         1000       
   Water     3.7             4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  8.64            3.89e+004    0          
     Persistence Time: 7.85e+003 hr

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