ChemSpider 2D Image | (5-Methyl-6-oxo-2,3,4,6,7,8-hexahydronaphthalene-1,8a(1H)-diyl)bis(methylene) diacetate | C17H24O5

(5-Methyl-6-oxo-2,3,4,6,7,8-hexahydronaphthalene-1,8a(1H)-diyl)bis(methylene) diacetate

  • Molecular FormulaC17H24O5
  • Average mass308.370 Da
  • Monoisotopic mass308.162384 Da
  • ChemSpider ID3533597

More details:

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

(5-Methyl-6-oxo-2,3,4,6,7,8-hexahydronaphthalene-1,8a(1H)-diyl)bis(methylene) diacetate [ACD/IUPAC Name]
(5-Methyl-6-oxo-2,3,4,6,7,8-hexahydronaphthalin-1,8a(1H)-diyl)dimethylen-diacetat [German] [ACD/IUPAC Name]
2(3H)-Naphthalenone, 4a,5-bis[(acetyloxy)methyl]-4,4a,5,6,7,8-hexahydro-1-methyl- [ACD/Index Name]
Diacétate de (5-méthyl-6-oxo-2,3,4,6,7,8-hexahydronaphtalène-1,8a(1H)-diyl)diméthylène [French] [ACD/IUPAC Name]
(8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
[(1R,8aS)-8a-(acetyloxymethyl)-5-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl]methyl acetate
[8a-(acetyloxymethyl)-5-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalen-1-yl]methyl acetate
380626-65-3 [RN]
AC1N7KO8
AGN-PC-0JWLUG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-907/15498001 [DBID]
MLS000702506 [DBID]
SMR000224593 [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: 410.9±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 179.0±21.3 °C
    Index of Refraction: 1.508
    Molar Refractivity: 79.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.40
    ACD/KOC (pH 5.5): 832.71
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.40
    ACD/KOC (pH 7.4): 832.71
    Polar Surface Area: 70 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 41.8±5.0 dyne/cm
    Molar Volume: 268.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-006  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  20.62
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -7.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7720
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8787
   Biowin6 (MITI Non-Linear Model):   0.8479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2937
 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):  0.00603 Pa (4.52E-005 mm Hg)
  Log Koa (Koawin est  ): 10.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000498 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8236 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.8
      Log Koc:  2.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.058E-001  L/mol-sec
  Kb Half-Life at pH 8:      75.794  days   
  Kb Half-Life at pH 7:       2.075  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.758 (BCF = 57.23)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+006  hours   (7.058E+004 days)
    Half-Life from Model Lake : 1.848E+007  hours   (7.699E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00435         1.39         1000       
   Water     12.7            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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