ChemSpider 2D Image | 4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one | C7H8O2

4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one

  • Molecular FormulaC7H8O2
  • Average mass124.137 Da
  • Monoisotopic mass124.052429 Da
  • ChemSpider ID90725

More details:

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

2,5-Cyclohexadien-1-one, 4-hydroxy-4-methyl- [ACD/Index Name]
23438-23-5 [RN]
4-Hydroxy-4-methyl-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-Hydroxy-4-methyl-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-Hydroxy-4-méthyl-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4-Hydroxy-4-methylcyclohexa-2,5-dien-1-one
23949-01-1 [RN]
4-HYDROXY-4-METHYL-2,5-CYCLOHEXADIEN-1-ONE; 2,5-CYCLOHEXADIEN-1-ONE, 4-HYDROXY-4-METHYL-
4-HYDROXY4-METHYLCYCLOHEXA-2,5-DIEN-1-ONE
MFCD24394520

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

VPY14AV9DE [DBID]
AIDS128694 [DBID]
AIDS-128694 [DBID]
NCI60_002459 [DBID]
NCIMech_000724 [DBID]
NSC 295156 [DBID]
NSC295156 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.4±6.0 kJ/mol
Flash Point: 106.3±19.9 °C
Index of Refraction: 1.546
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 48.02
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 48.02
Polar Surface Area: 37 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 104.9±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0139  (Modified Grain method)
    Subcooled liquid VP: 0.0155 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):  3.818e+005
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.947E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -7.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5113
   Biowin2 (Non-Linear Model)     :   0.2829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6902  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4930  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5533
   Biowin6 (MITI Non-Linear Model):   0.5763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2637
 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):  2.07 Pa (0.0155 mm Hg)
  Log Koa (Koawin est  ): 7.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-006 
       Octanol/air (Koa) model:  8.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-005 
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.000698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2168 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 8.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.089
      Log Koc:  0.037 

 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: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+006  hours   (4.978E+004 days)
    Half-Life from Model Lake : 1.303E+007  hours   (5.431E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00753         9.69         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 973 hr

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