ChemSpider 2D Image | 5-Isopropyl-1,3-cyclohexanedione | C9H14O2

5-Isopropyl-1,3-cyclohexanedione

  • Molecular FormulaC9H14O2
  • Average mass154.206 Da
  • Monoisotopic mass154.099380 Da
  • ChemSpider ID492106

More details:






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

1,3-Cyclohexanedione, 5-(1-methylethyl)- [ACD/Index Name]
1,3-Cyclohexanedione, 5-isopropyl-
5-Isopropyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5-Isopropyl-1,3-cyclohexanedione [ACD/IUPAC Name]
5-Isopropyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5-Isopropylcyclohexane-1,3-dione
MFCD00075263 [MDL number]
[18456-87-6]
1,3-Cyclohexanedione,5-(1-methylethyl)-
18456-87-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 259.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 95.6±19.6 °C
Index of Refraction: 1.464
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 2.68
ACD/KOC (pH 5.5): 52.40
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.47
Polar Surface Area: 34 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 151.6±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.029  (Modified Grain method)
    Subcooled liquid VP: 0.0397 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):  2295
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.564E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -5.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.4782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5106
   Biowin6 (MITI Non-Linear Model):   0.5646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5933
 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):  5.29 Pa (0.0397 mm Hg)
  Log Koa (Koawin est  ): 7.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-007 
       Octanol/air (Koa) model:  7.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-005 
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  0.000605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2755 E-12 cm3/molecule-sec
      Half-Life =     0.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-005 (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 = 0.653 (BCF = 4.499)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.591E+004  hours   (662.9 days)
    Half-Life from Model Lake : 1.737E+005  hours   (7236 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.594           18           1000       
   Water     28.8            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 553 hr




                    

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