ChemSpider 2D Image | 4a,6a-Dimethyl-7-(6-methyl-2-heptanyl)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydroindeno[5,4-f]chromen-2(3H)-one | C26H42O2

4a,6a-Dimethyl-7-(6-methyl-2-heptanyl)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydroindeno[5,4-f]chromen-2(3H)-one

  • Molecular FormulaC26H42O2
  • Average mass386.611 Da
  • Monoisotopic mass386.318481 Da
  • ChemSpider ID307384

More details:

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

4a,6a-Dimethyl-7-(6-methyl-2-heptanyl)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydroindeno[5,4-f]chromen-2(3H)-on [German] [ACD/IUPAC Name]
4a,6a-Dimethyl-7-(6-methyl-2-heptanyl)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydroindeno[5,4-f]chromen-2(3H)-one [ACD/IUPAC Name]
4a,6a-Diméthyl-7-(6-méthyl-2-heptanyl)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodécahydroindéno[5,4-f]chromén-2(3H)-one [French] [ACD/IUPAC Name]
Cyclopenta[5,6]naphtho[2,1-b]pyran-2(3H)-one, 7-(1,5-dimethylhexyl)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydro-4a,6a-dimethyl- [ACD/Index Name]
2061-75-8 [RN]
4a,6a-Dimethyl-7-(6-methylheptan-2-yl)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydrocyclopenta[5,6]naphtho[2,1-b]pyran-2(3H)-one

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

NSC404755 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 207.3±17.5 °C
Index of Refraction: 1.520
Molar Refractivity: 115.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.64
ACD/LogD (pH 5.5): 7.91
ACD/BCF (pH 5.5): 607306.81
ACD/KOC (pH 5.5): 480103.09
ACD/LogD (pH 7.4): 7.91
ACD/BCF (pH 7.4): 607306.81
ACD/KOC (pH 7.4): 480103.09
Polar Surface Area: 26 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 380.2±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 3.97E-007 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):  0.002218
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  0.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3698
   Biowin2 (Non-Linear Model)     :   0.1361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0608  (months      )
   Biowin4 (Primary Survey Model) :   3.2120  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2839
   Biowin6 (MITI Non-Linear Model):   0.0457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0679
 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):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 7.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  3.74E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  0.000299 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.6906 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.100 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.3E+006
      Log Koc:  6.362 

 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 = 4.417 (BCF = 2.615e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.0313 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.043  hours
    Half-Life from Model Lake :      187.2  hours   (7.798 days)

 Removal In Wastewater Treatment:
    Total removal:              94.11  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.19  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0201          2.02         1000       
   Water     1.45            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

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