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Search term: MF = 'C_{12}H_{18}O_{3}'

ChemSpider 2D Image | MFCD00013784 | C12H18O3

MFCD00013784

  • Molecular FormulaC12H18O3
  • Average mass210.270 Da
  • Monoisotopic mass210.125595 Da
  • ChemSpider ID120384

More details:






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

1,3,5-Cyclohexanetrione, 2,2,4,4,6,6-hexamethyl- [ACD/Index Name]
2,2,4,4,6,6-Hexamethyl-1,3,5-cyclohexanetrione [ACD/IUPAC Name]
2,2,4,4,6,6-Hexaméthyl-1,3,5-cyclohexanetrione [French] [ACD/IUPAC Name]
2,2,4,4,6,6-Hexamethyl-1,3,5-cyclohexantrion [German] [ACD/IUPAC Name]
2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
2,2,4,4,6,6-Hexamethyl-cyclohexane-1,3,5-trione
778-18-7 [RN]
HEXAMETHYLCYCLOHEXANE-1,3,5-TRIONE
L6V CV EVTJ B1 B1 D1 D1 F1 F1
MFCD00013784
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051508 [DBID]
AIDS-051508 [DBID]
NSC 666529 [DBID]
NSC666529 [DBID]
ZINC00397128 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 131.6±17.5 °C
Index of Refraction: 1.443
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.29
ACD/KOC (pH 5.5): 197.35
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.29
ACD/KOC (pH 7.4): 197.35
Polar Surface Area: 51 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 211.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000209  (Modified Grain method)
    Subcooled liquid VP: 0.00146 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):  26.58
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2087e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -8.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1161
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   3.0174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6451
   Biowin6 (MITI Non-Linear Model):   0.5669
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8197
 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):  0.195 Pa (0.00146 mm Hg)
  Log Koa (Koawin est  ): 12.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-005 
       Octanol/air (Koa) model:  0.738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000556 
       Mackay model           :  0.00123 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1824 E-12 cm3/molecule-sec
      Half-Life =     3.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.74
      Log Koc:  1.565 

 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 = 2.152 (BCF = 142)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+007  hours   (8.67E+005 days)
    Half-Life from Model Lake :  2.27E+008  hours   (9.459E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000194        80.7         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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