ChemSpider 2D Image | 1,5a,7a,10a-Tetramethyl-8-(6-methyl-2-heptanyl)hexadecahydro-3H-cyclopenta[5,6]naphtho[2,1-c]oxepin-3-one | C29H50O2

1,5a,7a,10a-Tetramethyl-8-(6-methyl-2-heptanyl)hexadecahydro-3H-cyclopenta[5,6]naphtho[2,1-c]oxepin-3-one

  • Molecular FormulaC29H50O2
  • Average mass430.706 Da
  • Monoisotopic mass430.381073 Da
  • ChemSpider ID242211

More details:

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

1,5a,7a,10a-Tetramethyl-8-(6-methyl-2-heptanyl)hexadecahydro-3H-cyclopenta[5,6]naphtho[2,1-c]oxepin-3-on [German] [ACD/IUPAC Name]
1,5a,7a,10a-Tetramethyl-8-(6-methyl-2-heptanyl)hexadecahydro-3H-cyclopenta[5,6]naphtho[2,1-c]oxepin-3-one [ACD/IUPAC Name]
1,5a,7a,10a-Tétraméthyl-8-(6-méthyl-2-heptanyl)hexadécahydro-3H-cyclopenta[5,6]naphto[2,1-c]oxépin-3-one [French] [ACD/IUPAC Name]
3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 8-(1,5-dimethylhexyl)hexadecahydro-1,5a,7a,10a-tetramethyl- [ACD/Index Name]
1,5A,7A,10A-TETRAMETHYL-8-(6-METHYLHEPTAN-2-YL)HEXADECAHYDRO-3H-CYCLOPENTA[5,6]NAPHTHO[2,1-C]OXEPIN-3-ONE
31656-58-3 [RN]
3187-77-7 [RN]

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

NSC122055 [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: 466.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 197.5±17.2 °C
Index of Refraction: 1.490
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 10.21
ACD/LogD (pH 5.5): 9.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2834624.75
ACD/LogD (pH 7.4): 9.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2834624.75
Polar Surface Area: 26 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 449.2±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) =  8.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  6.85e-005
       log Kow used: 8.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-002  atm-m3/mole
   Group Method:   1.34E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -0.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1649
   Biowin2 (Non-Linear Model)     :   0.0148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7512  (months      )
   Biowin4 (Primary Survey Model) :   2.9950  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2471
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5683
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 9.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  0.000307 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9200 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+007
      Log Koc:  7.038 

 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 = 2.434 (BCF = 271.9)
       log Kow used: 8.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.025  hours
    Half-Life from Model Lake :        207  hours   (8.626 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0489          6.95         1000       
   Water     1.33            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.99e+003 hr

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