ChemSpider 2D Image | 2-Isopropylpentanoic acid | C8H16O2

2-Isopropylpentanoic acid

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID130082

More details:

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

2-(1-Methylethyl)pentanoic acid
2-(propan-2-yl)pentanoic acid
263-529-8 [EINECS]
2-Isopropylpentanoic acid [ACD/IUPAC Name]
2-ISOPROPYLPENTANOIC ACID, (R)-
2-ISOPROPYLPENTANOIC ACID, (S)-
2-Isopropylpentansäure [German] [ACD/IUPAC Name]
62391-99-5 [RN]
Acide 2-isopropylpentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 2-(1-methylethyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2B1J2157CO [DBID]
UNII:2B1J2157CO [DBID]
9873U0OWX2 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 230.6±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±6.0 kJ/mol
    Flash Point: 104.8±9.8 °C
    Index of Refraction: 1.434
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 6.50
    ACD/KOC (pH 5.5): 77.22
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.23
    Polar Surface Area: 37 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 30.7±3.0 dyne/cm
    Molar Volume: 156.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Modified Grain method)
    Subcooled liquid VP: 0.105 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):  684.1
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3119.7 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 :   3.00E-006  atm-m3/mole
   Group Method:   4.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -3.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7516
   Biowin2 (Non-Linear Model)     :   0.8326
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2451  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0252  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4630
   Biowin6 (MITI Non-Linear Model):   0.5535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5044
 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):  14 Pa (0.105 mm Hg)
  Log Koa (Koawin est  ): 6.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-007 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-006 
       Mackay model           :  1.71E-005 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1712 E-12 cm3/molecule-sec
      Half-Life =     1.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.59
      Log Koc:  1.314 

 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: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      162.9  hours   (6.786 days)
    Half-Life from Model Lake :       1877  hours   (78.22 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             31.4         1000       
   Water     25.1            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.343           3.24e+003    0          
     Persistence Time: 468 hr

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