ChemSpider 2D Image | 12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[,7~]trideca-2(7),4-dien-5-yl 2-methylpropanoate | C25H34O6

12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[,7]trideca-2(7),4-dien-5-yl 2-methylpropanoate

  • Molecular FormulaC25H34O6
  • Average mass430.534 Da
  • Monoisotopic mass430.235535 Da
  • ChemSpider ID552281

More details:

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

12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[,7]trideca-2(7),4-dien-5-yl 2-methylpropanoate [ACD/IUPAC Name]
12-(2-Hydroxy-2-propanyl)-9-methyl-4-(3-methyl-2-buten-1-yl)-3,6-dioxo-8-oxatricyclo[,7]trideca-2(7),4-dien-5-yl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-Méthylpropanoate de 12-(2-hydroxy-2-propanyl)-9-méthyl-4-(3-méthyl-2-butén-1-yl)-3,6-dioxo-8-oxatricyclo[,7]tridéca-2(7),4-dién-5-yle [French] [ACD/IUPAC Name]
Isobutyric acid 12-(1-hydroxy-1-methyl-ethyl)-9-methyl-4-(3-methyl-but-2-enyl)-3,6-dioxo-8-oxa-tricyclo[^(2,7)]trideca-2(7),4-dien-5-yl ester
Propanoic acid, 2-methyl-, 3,4,5,6,7,10-hexahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-8-(3-methyl-2-buten-1-yl)-7,10-dioxo-2,6-methano-2H-1-benzoxocin-9-yl ester [ACD/Index Name]
Erectquione C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 539.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 93.9±6.0 kJ/mol
Flash Point: 174.9±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 115.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2645.44
ACD/KOC (pH 5.5): 9804.36
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2645.44
ACD/KOC (pH 7.4): 9804.36
Polar Surface Area: 90 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 364.1±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-013  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  0.1213
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -11.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0152
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9101  (months      )
   Biowin4 (Primary Survey Model) :   3.0945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2391
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7531
 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):  6.99E-009 Pa (5.24E-011 mm Hg)
  Log Koa (Koawin est  ): 16.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  1.98E+004 
   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 = 145.2270 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.825001 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.121 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  40.89
      Log Koc:  1.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.670E-002  L/mol-sec
  Kb Half-Life at pH 8:     141.476  days   
  Kb Half-Life at pH 7:       3.873  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.557 (BCF = 3609)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+010  hours   (4.914E+008 days)
    Half-Life from Model Lake : 1.287E+011  hours   (5.361E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.00362         0.421        1000       
   Water     4.64            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 3.47e+003 hr


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