ChemSpider 2D Image | (3aS,6aS)-4-(5-Methoxyheptyl)hexahydro-2(1H)-pentalenone | C16H28O2

(3aS,6aS)-4-(5-Methoxyheptyl)hexahydro-2(1H)-pentalenone

  • Molecular FormulaC16H28O2
  • Average mass252.392 Da
  • Monoisotopic mass252.208923 Da
  • ChemSpider ID335293

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(3aS,6aS)-4-(5-Methoxyheptyl)hexahydro-2(1H)-pentalenon [German] [ACD/IUPAC Name]
(3aS,6aS)-4-(5-Methoxyheptyl)hexahydro-2(1H)-pentalenone [ACD/IUPAC Name]
(3aS,6aS)-4-(5-Méthoxyheptyl)hexahydro-2(1H)-pentalénone [French] [ACD/IUPAC Name]
2(1H)-Pentalenone, hexahydro-4-(5-methoxyheptyl)-, (3aS,6aS)- [ACD/Index Name]

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

NCI60_021182 [DBID]
NSC660682 [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: 341.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 130.5±13.9 °C
Index of Refraction: 1.474
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 478.85
ACD/KOC (pH 5.5): 2884.63
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 478.85
ACD/KOC (pH 7.4): 2884.63
Polar Surface Area: 26 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 262.8±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000222  (Modified Grain method)
    Subcooled liquid VP: 0.000879 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):  8.269
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-006  atm-m3/mole
   Group Method:   1.51E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.916E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -3.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2869
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6102  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3939
   Biowin6 (MITI Non-Linear Model):   0.1994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3698
 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):  0.117 Pa (0.000879 mm Hg)
  Log Koa (Koawin est  ): 7.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-005 
       Octanol/air (Koa) model:  1.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000924 
       Mackay model           :  0.00204 
       Octanol/air (Koa) model:  0.00152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3006 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  574.2
      Log Koc:  2.759 

 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 = 2.404 (BCF = 253.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6162  hours   (256.7 days)
    Half-Life from Model Lake : 6.735E+004  hours   (2806 days)

 Removal In Wastewater Treatment:
    Total removal:              31.46  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.204           6.37         1000       
   Water     15.8            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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