ChemSpider 2D Image | 9-Cycloheptadecen-1-one | C17H30O

9-Cycloheptadecen-1-one

  • Molecular FormulaC17H30O
  • Average mass250.419 Da
  • Monoisotopic mass250.229660 Da
  • ChemSpider ID10489

More details:

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

9-Cycloheptadecen-1-on [German] [ACD/IUPAC Name]
9-Cycloheptadecen-1-one [ACD/Index Name] [ACD/IUPAC Name]
9-Cycloheptadécén-1-one [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 371.4±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 157.1±19.8 °C
Index of Refraction: 1.449
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14722.10
ACD/KOC (pH 5.5): 33498.13
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14722.10
ACD/KOC (pH 7.4): 33498.13
Polar Surface Area: 17 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 291.4±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000339  (Modified Grain method)
    MP  (exp database):  32.5 deg C
    BP  (exp database):  343 deg C
    Subcooled liquid VP: 0.000396 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):  0.09556
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-003  atm-m3/mole
   Group Method:   1.51E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -1.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6352
   Biowin2 (Non-Linear Model)     :   0.2689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3734
   Biowin6 (MITI Non-Linear Model):   0.3771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3830
 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):  0.0528 Pa (0.000396 mm Hg)
  Log Koa (Koawin est  ): 7.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E-005 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00205 
       Mackay model           :  0.00452 
       Octanol/air (Koa) model:  0.00097 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6861 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.273E+004
      Log Koc:  4.105 

 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 = 4.161 (BCF = 1.449e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.751  hours
    Half-Life from Model Lake :      217.2  hours   (9.052 days)

 Removal In Wastewater Treatment:
    Total removal:              93.12  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0195          0.96         1000       
   Water     2.97            900          1000       
   Soil      34              1.8e+003     1000       
   Sediment  63              8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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