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ChemSpider 2D Image | Triquinoyl | C6O6

Triquinoyl

  • Molecular FormulaC6O6
  • Average mass168.061 Da
  • Monoisotopic mass167.969482 Da
  • ChemSpider ID61541

More details:

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

1,2,3,4,5,6-Cyclohexanehexone [ACD/Index Name] [ACD/IUPAC Name]
1,2,3,4,5,6-Cyclohexanehexone [French] [ACD/Index Name] [ACD/IUPAC Name]
1,2,3,4,5,6-Cyclohexanhexon [German] [ACD/IUPAC Name]
208-412-4 [EINECS]
527-31-1 [RN]
Cyclohexane-1,2,3,4,5,6-hexone
Cyclohexanehexone
HEXAKETOCYCLOHEXANE
Triquinoyl
[527-31-1] [RN]
More...

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

7ZR8062LFD [DBID]
AIDS017597 [DBID]
AIDS-017597 [DBID]
NCIOpen2_000277 [DBID]
NSC 65879 [DBID]
NSC65879 [DBID]
UNII:7ZR8062LFD [DBID]
UNII-7ZR8062LFD [DBID]
ZINC03861007 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 344.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 151.9±18.3 °C
Index of Refraction: 1.580
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -3.12
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.06
ACD/LogD (pH 7.4): -2.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 102 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 102.3±3.0 dyne/cm
Molar Volume: 85.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 6.72E-005 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):  10.37
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.466E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -14.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2122
   Biowin6 (MITI Non-Linear Model):   0.0890
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.00896 Pa (6.72E-005 mm Hg)
  Log Koa (Koawin est  ): 18.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000335 
       Octanol/air (Koa) model:  1.66E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0261 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.45
      Log Koc:  1.129 

 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 = 2.710 (BCF = 513.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.801E+012  hours   (3.25E+011 days)
    Half-Life from Model Lake :  8.51E+013  hours   (3.546E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       1.64e-009       1e+005       1000       
   Water     14.9            360          1000       
   Soil      80.2            720          1000       
   Sediment  4.89            3.24e+003    0          
     Persistence Time: 820 hr

Click to predict properties on the Chemicalize site


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