ChemSpider 2D Image | 11-(Hexyloxy)gona-1,3,5,7,9,11,13-heptaen-17-one | C23H24O2

11-(Hexyloxy)gona-1,3,5,7,9,11,13-heptaen-17-one

  • Molecular FormulaC23H24O2
  • Average mass332.435 Da
  • Monoisotopic mass332.177643 Da
  • ChemSpider ID135877

More details:

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

11-(Hexyloxy)gona-1(10),2,4,6,8(14),9(11),12-heptaen-17-on [German] [ACD/IUPAC Name]
11-(Hexyloxy)gona-1(10),2,4,6,8(14),9(11),12-heptaen-17-one [ACD/IUPAC Name]
11-(Hexyloxy)gona-1(10),2,4,6,8(14),9(11),12-heptaén-17-one [French] [ACD/IUPAC Name]
11-(Hexyloxy)gona-1,3,5,7,9,11,13-heptaen-17-one
Gona-1(10),2,4,6,8(14),9(11),12-heptaen-17-one, 11-(hexyloxy)- [ACD/Index Name]
gona-1,3,5,7,9,11,13-heptaen-17-one, 11-(hexyloxy)-
11-(Hexyloxy)-15,16-dihydro-17H-cyclopenta(a)phenanthren-17-one
11-(HEXYLOXY)-15,16-DIHYDRO-17H-CYCLOPENTA[A]PHENANTHREN-17-ONE
117696-88-5 [RN]

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

CCRIS 3054 [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: 532.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 231.3±20.6 °C
Index of Refraction: 1.638
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55551.06
ACD/KOC (pH 5.5): 86662.73
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55551.06
ACD/KOC (pH 7.4): 86662.73
Polar Surface Area: 26 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 289.8±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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 7.43E-008 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):  0.0006489
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-008  atm-m3/mole
   Group Method:   3.08E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.011E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8911
   Biowin2 (Non-Linear Model)     :   0.9244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6074  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3051
   Biowin6 (MITI Non-Linear Model):   0.1424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5550
 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):  9.91E-006 Pa (7.43E-008 mm Hg)
  Log Koa (Koawin est  ): 13.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  5.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.916 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3591 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.938 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.856E+005
      Log Koc:  5.268 

 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 = 3.848 (BCF = 7041)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.466E+004  hours   (1444 days)
    Half-Life from Model Lake : 3.783E+005  hours   (1.576E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0505          4.18         1000       
   Water     2.08            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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