ChemSpider 2D Image | I1Z9VS3H64 | C6H12O12

I1Z9VS3H64

  • Molecular FormulaC6H12O12
  • Average mass276.152 Da
  • Monoisotopic mass276.032867 Da
  • ChemSpider ID279614

More details:






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

1,1,2,2,3,3,4,4,5,5,6,6-Cyclohexandodecol [German] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,6,6-Cyclohexanedodecol [ACD/Index Name] [ACD/IUPAC Name]
1,1,2,2,3,3,4,4,5,5,6,6-Cyclohexanedodécol [French] [ACD/IUPAC Name]
54890-03-8 [RN]
Cyclohexanedodecol
DODECAHYDROXYCYCLOHEXANE
I1Z9VS3H64
cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-dodecol
UNII:I1Z9VS3H64
UNII-I1Z9VS3H64
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC243155 [DBID]

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

Density: 4.5±0.1 g/cm3
Boiling Point: 137.4±40.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.7±6.0 kJ/mol
Flash Point: 32.0±21.9 °C
Index of Refraction: 3.230
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 12
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: -25.04
ACD/LogD (pH 5.5): -19.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -19.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 1058.2±3.0 dyne/cm
Molar Volume: 60.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-015  (Modified Grain method)
    Subcooled liquid VP: 1.34E-012 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):  2.27
       log Kow used: 4.53 (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 :   7.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -19.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4875
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5287  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2963
   Biowin6 (MITI Non-Linear Model):   0.0451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1693
 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):  1.79E-010 Pa (1.34E-012 mm Hg)
  Log Koa (Koawin est  ): 24.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+004 
       Octanol/air (Koa) model:  2.66E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6800 E-12 cm3/molecule-sec
      Half-Life =     6.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.39
      Log Koc:  1.573 

 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 = 2.790 (BCF = 616.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+018  hours   (5.299E+016 days)
    Half-Life from Model Lake : 1.387E+019  hours   (5.781E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       1.21e-009       153          1000       
   Water     3.54            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  5.8             3.89e+004    0          
     Persistence Time: 8.62e+003 hr




                    

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