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Search term: MF = 'C_{8}H_{12}O_{2}'

ChemSpider 2D Image | 3-Ethoxy-2-cyclohexenone | C8H12O2

3-Ethoxy-2-cyclohexenone

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID71541

More details:






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

226-190-7 [EINECS]
2-Cyclohexen-1-one, 3-ethoxy- [ACD/Index Name]
3-Ethoxy-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Ethoxy-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Éthoxy-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-Ethoxy-2-cyclohexene-1-one
3-Ethoxy-2-cyclohexenone
3-Ethoxycyclohex-2-en-1-one
3-Ethoxycyclohex-2-ene-1-one
3-Ethoxycyclohex-2-enone
More...

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

AI3-17967 [DBID]
E4453_ALDRICH [DBID]
NSC2826 [DBID]
ZINC03860442 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.1±0.0 °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: 107.2±0.0 °C
Index of Refraction: 1.468
Molar Refractivity: 38.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.19
ACD/KOC (pH 5.5): 79.78
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.19
ACD/KOC (pH 7.4): 79.78
Polar Surface Area: 26 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 32.0±5.0 dyne/cm
Molar Volume: 138.8±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.216  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.214e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15880 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 :   2.96E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.282E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -3.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3403
   Biowin2 (Non-Linear Model)     :   0.0539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5295
   Biowin6 (MITI Non-Linear Model):   0.5968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3002
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 4.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  1.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  1.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.3372 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 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): 6.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.4  hours   (9.808 days)
    Half-Life from Model Lake :       2667  hours   (111.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           1.53         1000       
   Water     44.5            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 346 hr




                    

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