ChemSpider 2D Image | MFCD00068234 | C10H20O5

MFCD00068234

  • Molecular FormulaC10H20O5
  • Average mass220.263 Da
  • Monoisotopic mass220.131073 Da
  • ChemSpider ID71759

More details:

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

(2,2,6,6-Tetramethylol)cyclohexanol
1,1,3,3-Cyclohexanetetramethanol, 2-hydroxy- [ACD/Index Name]
1,1,3,3-Tetra(hydroxymethyl)cyclohexan-2-ol
2,2,6,6-tetra(hydroxymethyl)cyclohexan-1-ol
2,2,6,6-Tetrakis(hydroxymethyl)cyclohexanol [ACD/IUPAC Name]
2,2,6,6-Tetrakis(hydroxymethyl)cyclohexanol [German] [ACD/IUPAC Name]
2,2,6,6-Tétrakis(hydroxyméthyl)cyclohexanol [French] [ACD/IUPAC Name]
2,2,6,6-tetramethylolcyclohexanol
226-511-0 [EINECS]
2-Hydroxy-1,1,3,3-cyclohexanetetramethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M97TUQ3YN3 [DBID]
632082_ALDRICH [DBID]
AI3-23195 [DBID]
AIDS124029 [DBID]
AIDS-124029 [DBID]
e2 [DBID]
Maybridge1_000100 [DBID]
MixCom1_000188 [DBID]
NSC 6836 [DBID]
NSC6836 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 441.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 219.1±13.6 °C
Index of Refraction: 1.531
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.94
ACD/LogD (pH 5.5): -1.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.04
ACD/LogD (pH 7.4): -1.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 101 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 67.3±3.0 dyne/cm
Molar Volume: 174.6±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 8.75E-009 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):  3.963e+004
       log Kow used: -0.07 (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 :   2.72E-011  atm-m3/mole
   Group Method:   3.70E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.611E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -8.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0685
   Biowin2 (Non-Linear Model)     :   0.8832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2671
   Biowin6 (MITI Non-Linear Model):   0.9864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6148
 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):  1.17E-006 Pa (8.75E-009 mm Hg)
  Log Koa (Koawin est  ): 8.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57 
       Octanol/air (Koa) model:  0.000188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.0148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2952 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.04
      Log Koc:  1.362 

 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: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.195E+007  hours   (1.331E+006 days)
    Half-Life from Model Lake : 3.485E+008  hours   (1.452E+007 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       0.0667          8.2          1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 558 hr

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