ChemSpider 2D Image | 2-Butylhexanoic acid | C10H20O2

2-Butylhexanoic acid

  • Molecular FormulaC10H20O2
  • Average mass172.265 Da
  • Monoisotopic mass172.146332 Da
  • ChemSpider ID17356

More details:






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

2-Butylhexanoic acid [ACD/IUPAC Name]
2-Butylhexansäure [German] [ACD/IUPAC Name]
Acide 2-butylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 2-butyl- [ACD/Index Name]
"HEXANOIC ACID, 2-BUTYL-"|2-BUTYLHEXANOIC ACID
17022-35-4 [RN]
2,2-dibutylacetic acid
2-Butyl hexanoate
3115-28-4 [RN]
4-02-00-01059 [Beilstein]
More...

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

BRN 1758237 [DBID]
NSC 843 [DBID]
NSC843 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 271.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 142.3±6.9 °C
Index of Refraction: 1.442
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 28.85
ACD/KOC (pH 5.5): 234.46
ACD/LogD (pH 7.4): 0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.80
Polar Surface Area: 37 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 188.6±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) =  3.94
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0048  (Modified Grain method)
    Subcooled liquid VP: 0.00997 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):  275.6
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.51 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-006  atm-m3/mole
   Group Method:   7.22E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -3.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9551
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7798  (days        )
   Biowin4 (Primary Survey Model) :   4.5229  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6274
   Biowin6 (MITI Non-Linear Model):   0.7691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2183
 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):  1.33 Pa (0.00997 mm Hg)
  Log Koa (Koawin est  ): 6.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  1.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.15E-005 
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  0.000144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0057 E-12 cm3/molecule-sec
      Half-Life =     0.972 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.86
      Log Koc:  1.913 

 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: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  7.22E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      107.8  hours   (4.491 days)
    Half-Life from Model Lake :       1286  hours   (53.57 days)

 Removal In Wastewater Treatment:
    Total removal:               8.16  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.64  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.43            23.3         1000       
   Water     28.7            55.9         1000       
   Soil      61.7            112          1000       
   Sediment  0.181           503          0          
     Persistence Time: 87.6 hr




                    

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