ChemSpider 2D Image | 3-Isobutoxy-2-cyclohexen-1-one | C10H16O2

3-Isobutoxy-2-cyclohexen-1-one

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID81238

More details:






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

23074-59-1 [RN]
245-414-4 [EINECS]
2-Cyclohexen-1-one, 3-(2-methylpropoxy)- [ACD/Index Name]
3-(2-METHYLPROPOXY)-2-CYCLOHEXEN-1-ONE
3-Isobutoxy-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Isobutoxy-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Isobutoxy-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-Isobutoxycyclohex-2-en-1-one
MFCD00143170 [MDL number]
3-(2-methylpropoxy)cyclohex-2-en-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04262214 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 273.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 116.0±17.8 °C
Index of Refraction: 1.467
Molar Refractivity: 47.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.54
ACD/KOC (pH 5.5): 248.04
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.54
ACD/KOC (pH 7.4): 248.04
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 31.4±5.0 dyne/cm
Molar Volume: 172.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0534  (Modified Grain method)
    Subcooled liquid VP: 0.0582 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):  1524
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2693.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.757E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -3.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3269
   Biowin2 (Non-Linear Model)     :   0.0369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3958
   Biowin6 (MITI Non-Linear Model):   0.3780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5456
 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):  7.76 Pa (0.0582 mm Hg)
  Log Koa (Koawin est  ): 5.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-007 
       Octanol/air (Koa) model:  8.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  7.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.2962 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 2.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.57
      Log Koc:  1.132 

 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 = 0.755 (BCF = 5.692)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      147.1  hours   (6.129 days)
    Half-Life from Model Lake :       1713  hours   (71.39 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           1.46         1000       
   Water     33.4            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 398 hr




                    

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