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ChemSpider 2D Image | (3R)-3,5,5-Trimethylhexanoic acid | C9H18O2

(3R)-3,5,5-Trimethylhexanoic acid

  • Molecular FormulaC9H18O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323652
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-3,5,5-Trimethylhexanoic acid [ACD/IUPAC Name]
(3R)-3,5,5-Trimethylhexansäure [German] [ACD/IUPAC Name]
Acide (3R)-3,5,5-triméthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3,5,5-trimethyl-, (3R)- [ACD/Index Name]

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

No predicted properties have been calculated for this compound.

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):  234.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.046  (Modified Grain method)
    Subcooled liquid VP: 0.0596 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):  243.2
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1459.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-006  atm-m3/mole
   Group Method:   4.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.938E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -3.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.129
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5610
   Biowin2 (Non-Linear Model)     :   0.4211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0020  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5400
   Biowin6 (MITI Non-Linear Model):   0.5812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2565
 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):  7.95 Pa (0.0596 mm Hg)
  Log Koa (Koawin est  ): 7.129
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-007 
       Octanol/air (Koa) model:  3.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-005 
       Mackay model           :  3.02E-005 
       Octanol/air (Koa) model:  0.000264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3988 E-12 cm3/molecule-sec
      Half-Life =     1.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.92
      Log Koc:  1.430 

 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: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      155.7  hours   (6.487 days)
    Half-Life from Model Lake :       1804  hours   (75.16 days)

 Removal In Wastewater Treatment:
    Total removal:              10.11  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.70  percent
    Total to Air:                0.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            40.1         1000       
   Water     24.1            360          1000       
   Soil      72.6            720          1000       
   Sediment  0.776           3.24e+003    0          
     Persistence Time: 479 hr




                    

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