ChemSpider 2D Image | 4,6-Dihydroxy-2,5,8-trimethylnonane-4,5,6-triide | C12H23O2

4,6-Dihydroxy-2,5,8-trimethylnonane-4,5,6-triide

  • Molecular FormulaC12H23O2
  • Average mass199.311 Da
  • Monoisotopic mass199.171448 Da
  • ChemSpider ID539831

  • Charge - Charge

More details:

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

4,6-Dihydroxy-2,5,8-trimethylnonan-4,5,6-triid [German] [ACD/IUPAC Name]
4,6-Dihydroxy-2,5,8-trimethylnonane-4,5,6-triide [ACD/IUPAC Name]
4,6-Dihydroxy-2,5,8-triméthylnonane-4,5,6-triide [French] [ACD/IUPAC Name]
4,6-Nonanediol, 2,5,8-trimethyl-, ion(3-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.34
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2721.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-006  atm-m3/mole
   Group Method:   8.48E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -4.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9687
   Biowin2 (Non-Linear Model)     :   0.9146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8147  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2800
   Biowin6 (MITI Non-Linear Model):   0.2994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0735
 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):  0.0535 Pa (0.000401 mm Hg)
  Log Koa (Koawin est  ): 7.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-005 
       Octanol/air (Koa) model:  5.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00202 
       Mackay model           :  0.00447 
       Octanol/air (Koa) model:  0.000473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1951 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00325 (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 = 1.875 (BCF = 74.96)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      376.6  hours   (15.69 days)
    Half-Life from Model Lake :       4228  hours   (176.2 days)

 Removal In Wastewater Treatment:
    Total removal:               9.98  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.71  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.73            7.97         1000       
   Water     24.6            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.791           3.24e+003    0          
     Persistence Time: 467 hr

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