ChemSpider 2D Image | MFCD00090150 | C11H18O

MFCD00090150

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID503797

More details:

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

1781-81-3 [RN]
MFCD00090150
SPIRO(5.5)UNDECAN-2-ONE
Spiro[5.5]undecan-2-on [German] [ACD/IUPAC Name]
Spiro[5.5]undecan-2-one [ACD/Index Name] [ACD/IUPAC Name]
Spiro[5.5]undécan-2-one [French] [ACD/IUPAC Name]
[1781-81-3] [RN]
SPIRO[5.5]UNDECAN-2-ONE|SPIRO[5.5]UNDECAN-2-ONE
spiro[5.5]undecan-4-one
Spiro5.5undecan-2-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: 249.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 97.4±10.7 °C
Index of Refraction: 1.487
Molar Refractivity: 49.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.64
ACD/KOC (pH 5.5): 957.91
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 102.64
ACD/KOC (pH 7.4): 957.91
Polar Surface Area: 17 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 34.5±5.0 dyne/cm
Molar Volume: 170.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0292  (Modified Grain method)
    Subcooled liquid VP: 0.0433 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):  86.84
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  937.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-005  atm-m3/mole
   Group Method:   9.96E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.356E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -2.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4913
   Biowin2 (Non-Linear Model)     :   0.1782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4322  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5804
   Biowin6 (MITI Non-Linear Model):   0.7478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9702
 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):  5.77 Pa (0.0433 mm Hg)
  Log Koa (Koawin est  ): 5.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-007 
       Octanol/air (Koa) model:  1.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-005 
       Mackay model           :  4.16E-005 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6819 E-12 cm3/molecule-sec
      Half-Life =     0.729 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.1
      Log Koc:  2.464 

 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 = 1.886 (BCF = 76.84)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      77.11  hours   (3.213 days)
    Half-Life from Model Lake :      949.4  hours   (39.56 days)

 Removal In Wastewater Treatment:
    Total removal:              10.70  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.03  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.677           17.5         1000       
   Water     17.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.926           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement