ChemSpider 2D Image | 2-Isopropyl-5-methylhexanoic acid | C10H20O2

2-Isopropyl-5-methylhexanoic acid

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID19219

More details:

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

2-Isopropyl-5-methylhexanoic acid [ACD/IUPAC Name]
2-Isopropyl-5-methylhexansäure [German] [ACD/IUPAC Name]
Acide 2-isopropyl-5-méthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 5-methyl-2-(1-methylethyl)- [ACD/Index Name]
2-(1'-Methylpropylcapronsaeure) [German]
2,4-Di-isopropylbuttersaeure [German]
2-Isopropyl-5-methyl-hexanoic acid
3-Heptanecarboxylic acid, 2,6-dimethyl-
4-02-00-01067 [Beilstein]
4384-07-0 [RN]
More...

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

BRN 1757972 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2034 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 240 C; CAS no: 4384070; Active phase: Supelcowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Naf, R.; Velluz, A., Phenols and lactones in Italo-Mitcham peppermint oil Mentha * piperita L., Flavour Fragr. J., 13, 1998, 203-208.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 264.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.3±6.0 kJ/mol
Flash Point: 120.6±9.8 °C
Index of Refraction: 1.439
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 32.52
ACD/KOC (pH 5.5): 245.21
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.91
Polar Surface Area: 37 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 189.4±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  248.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0219  (Modified Grain method)
    Subcooled liquid VP: 0.0288 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):  85.52
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  526.65 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 :   5.28E-006  atm-m3/mole
   Group Method:   1.04E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.805E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -3.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7382
   Biowin2 (Non-Linear Model)     :   0.7695
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1831  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9848  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3293
   Biowin6 (MITI Non-Linear Model):   0.3373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2590
 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):  3.84 Pa (0.0288 mm Hg)
  Log Koa (Koawin est  ): 7.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-007 
       Octanol/air (Koa) model:  7.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-005 
       Mackay model           :  6.25E-005 
       Octanol/air (Koa) model:  0.000574 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9889 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  58.71
      Log Koc:  1.769 

 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: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      75.23  hours   (3.135 days)
    Half-Life from Model Lake :      930.7  hours   (38.78 days)

 Removal In Wastewater Treatment:
    Total removal:              22.24  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.53  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             23.4         1000       
   Water     23.4            360          1000       
   Soil      72.9            720          1000       
   Sediment  1.94            3.24e+003    0          
     Persistence Time: 476 hr

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