ChemSpider 2D Image | MO4650000 | C6H14O3

MO4650000

  • Molecular FormulaC6H14O3
  • Average mass134.174 Da
  • Monoisotopic mass134.094299 Da
  • ChemSpider ID7535

More details:






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

1,2,6-Hexanetriol [ACD/IUPAC Name]
1,2,6-Hexanetriol [French] [ACD/IUPAC Name]
1,2,6-HEXANETRIOL, (-)-
1,2,6-HEXANETRIOL, (+)-
1,2,6-Hexantriol [German] [ACD/IUPAC Name]
1,2,6-TRIHYDROXYHEXANE
106-69-4 [RN]
203-424-6 [EINECS]
Hexane-1,2,6-triol
MFCD00002976 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UNII:W45XXM0XWE [DBID]
W45XXM0XWE [DBID]
52900_FLUKA [DBID]
AI3-14311 [DBID]
BRN 1304479 [DBID]
M33TV8AMTD [DBID]
NSC 404957 [DBID]
NSC404957 [DBID]
T66206_ALDRICH [DBID]
W502405_ALDRICH [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 323.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.5±6.0 kJ/mol
Flash Point: 165.5±16.9 °C
Index of Refraction: 1.483
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.72
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.72
Polar Surface Area: 61 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 120.5±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-005  (Modified Grain method)
    BP  (exp database):  170 @ 3 mm Hg deg C
    Subcooled liquid VP: 0.000138 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):  4.05e+005
       log Kow used: -0.77 (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 :   1.48E-008  atm-m3/mole
   Group Method:   4.25E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1599
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3826  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9928
   Biowin6 (MITI Non-Linear Model):   0.9762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1985
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 5.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  6.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  5.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9735 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.583E+004  hours   (1909 days)
    Half-Life from Model Lake :     5E+005  hours   (2.083E+004 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       0.416           11.2         1000       
   Water     36.2            208          1000       
   Soil      63.3            416          1000       
   Sediment  0.0628          1.87e+003    0          
     Persistence Time: 342 hr




                    

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