ChemSpider 2D Image | MFCD00225452 | C15H18O3

MFCD00225452

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID663956

More details:






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

Cyclohexyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanon [German] [ACD/IUPAC Name]
Cyclohexyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone [ACD/IUPAC Name]
Cyclohexyl(2,3-dihydro-1,4-benzodioxin-6-yl)méthanone [French] [ACD/IUPAC Name]
CYCLOHEXYL-(2,3-DIHYDRO-BENZO(1,4)DIOXIN-6-YL)-METHANONE
Cyclohexyl-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-methanone
Methanone, cyclohexyl(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
MFCD00225452
2H,3H-benzo[3,4-e]1,4-dioxan-6-yl cyclohexyl ketone
300390-33-4 [RN]
6-cyclohexanecarbonyl-2,3-dihydro-1,4-benzodioxine

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

BAS 00327183 [DBID]
BIM-0013156.P001 [DBID]
CBMicro_013365 [DBID]
ZINC00225531 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 398.8±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 186.6±14.0 °C
Index of Refraction: 1.554
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.59
ACD/KOC (pH 5.5): 1957.56
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.59
ACD/KOC (pH 7.4): 1957.56
Polar Surface Area: 36 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 212.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000272 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):  324.9
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1854.6 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 :   1.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -5.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0576
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0915
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 7.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  6.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.000528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.2770 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.807 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.49
      Log Koc:  1.332 

 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 = 0.997 (BCF = 9.94)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6383  hours   (265.9 days)
    Half-Life from Model Lake : 6.976E+004  hours   (2907 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0428          0.765        1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 867 hr




                    

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