ChemSpider 2D Image | 1-Heptyl-4-hydroxybicyclo[2.2.2]octan-2-one | C15H26O2

1-Heptyl-4-hydroxybicyclo[2.2.2]octan-2-one

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID1395249

More details:






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

1-Heptyl-4-hydroxybicyclo[2.2.2]octan-2-on [German] [ACD/IUPAC Name]
1-Heptyl-4-hydroxybicyclo[2.2.2]octan-2-one [ACD/IUPAC Name]
1-Heptyl-4-hydroxybicyclo[2.2.2]octan-2-one [French] [ACD/IUPAC Name]
76921-56-7 [RN]
Bicyclo[2.2.2]octan-2-one, 1-heptyl-4-hydroxy- [ACD/Index Name]
4-heptyl-1-hydroxybicyclo[2.2.2]octan-3-one
AC1LXDN7
AGN-PC-0K90MW
c15h26o2
MolPort-002-510-251
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 348.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.6±6.0 kJ/mol
Flash Point: 148.4±15.8 °C
Index of Refraction: 1.522
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.96
ACD/KOC (pH 5.5): 1898.72
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 266.96
ACD/KOC (pH 7.4): 1898.72
Polar Surface Area: 37 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 226.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  27.48
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3815
   Biowin2 (Non-Linear Model)     :   0.0808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6515
   Biowin6 (MITI Non-Linear Model):   0.7416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0657
 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):  0.00164 Pa (1.23E-005 mm Hg)
  Log Koa (Koawin est  ): 10.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00183 
       Octanol/air (Koa) model:  0.00729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.062 
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9424 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.2
      Log Koc:  2.165 

 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 = 2.464 (BCF = 290.9)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.528E+004  hours   (3553 days)
    Half-Life from Model Lake : 9.304E+005  hours   (3.877E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0633          8.04         1000       
   Water     12              900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  3.66            8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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