ChemSpider 2D Image | MFCD00043382 | C8H18O3

MFCD00043382

  • Molecular FormulaC8H18O3
  • Average mass162.227 Da
  • Monoisotopic mass162.125595 Da
  • ChemSpider ID3467987

More details:

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

1,2,3-Octanetriol [ACD/Index Name] [ACD/IUPAC Name]
1,2,3-Octanetriol [French] [ACD/IUPAC Name]
1,2,3-Octantriol [German] [ACD/IUPAC Name]
112196-85-7 [RN]
MFCD00043382
"OCTANE-1,2,3-TRIOL"
1 2 3-OCTANETRIOL ISOMER T 1 M
1,2,3-Octanetriol Isomer H 0.1 Mmissing
Compound NP-024600
OCTANE-1,2,3-TRIOL

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

56592_FLUKA [DBID]
97596_FLUKA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 319.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.0±6.0 kJ/mol
Flash Point: 155.4±16.9 °C
Index of Refraction: 1.479
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 66.41
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 66.41
Polar Surface Area: 61 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 153.9±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-005  (Modified Grain method)
    Subcooled liquid VP: 4.48E-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):  1.592e+004
       log Kow used: 0.73 (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 :   2.62E-008  atm-m3/mole
   Group Method:   1.41E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.843E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -5.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2549
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6189  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2711  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8591
   Biowin6 (MITI Non-Linear Model):   0.9439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6353
 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):  0.00597 Pa (4.48E-005 mm Hg)
  Log Koa (Koawin est  ): 6.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000502 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  9.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5413 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.846E+004  hours   (1186 days)
    Half-Life from Model Lake : 3.106E+005  hours   (1.294E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.574           8.4          1000       
   Water     35.8            208          1000       
   Soil      63.5            416          1000       
   Sediment  0.065           1.87e+003    0          
     Persistence Time: 318 hr

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