ChemSpider 2D Image | Spiro[3.5]nonan-1-one | C9H14O

Spiro[3.5]nonan-1-one

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID484238

More details:

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

29800-45-1 [RN]
Spiro[3.5]nonan-1-on [German] [ACD/IUPAC Name]
Spiro[3.5]nonan-1-one [ACD/Index Name] [ACD/IUPAC Name]
Spiro[3.5]nonan-1-one [French] [ACD/IUPAC Name]
MFCD24386783
spiro[3.5]nonan-3-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 75.5±10.7 °C
Index of Refraction: 1.490
Molar Refractivity: 39.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.60
ACD/KOC (pH 5.5): 225.41
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.60
ACD/KOC (pH 7.4): 225.41
Polar Surface Area: 17 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 34.4±5.0 dyne/cm
Molar Volume: 137.4±5.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.327  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  797.1
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3574.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.460E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -2.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5046
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6244
   Biowin6 (MITI Non-Linear Model):   0.8059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7301
 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):  40.4 Pa (0.303 mm Hg)
  Log Koa (Koawin est  ): 5.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.43E-008 
       Octanol/air (Koa) model:  2.74E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.68E-006 
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  2.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4189 E-12 cm3/molecule-sec
      Half-Life =     0.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.44
      Log Koc:  1.947 

 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 = 1.129 (BCF = 13.47)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.26  hours
    Half-Life from Model Lake :      254.1  hours   (10.59 days)

 Removal In Wastewater Treatment:
    Total removal:               5.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  percent
    Total to Air:                2.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            14.7         1000       
   Water     23.1            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 763 hr

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