ChemSpider 2D Image | Diamylacetic Acid | C12H24O2

Diamylacetic Acid

  • Molecular FormulaC12H24O2
  • Average mass200.318 Da
  • Monoisotopic mass200.177628 Da
  • ChemSpider ID122112

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

2-Pentylheptanoic acid [ACD/IUPAC Name]
2-Pentylheptansäure [German] [ACD/IUPAC Name]
5422-52-6 [RN]
Acide 2-pentylheptanoïque [French] [ACD/IUPAC Name]
Diamylacetic Acid
Dipentylacetic Acid
Heptanoic acid, 2-pentyl- [ACD/Index Name]
2-PENTYL HEPTANOIC ACID
2-PENTYLHEPTANOICACID
di-n-Amylacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC11353 [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: 306.6±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±6.0 kJ/mol
    Flash Point: 165.7±7.4 °C
    Index of Refraction: 1.447
    Molar Refractivity: 59.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 210.19
    ACD/KOC (pH 5.5): 1011.98
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 3.48
    ACD/KOC (pH 7.4): 16.75
    Polar Surface Area: 37 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 221.6±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000586  (Modified Grain method)
    Subcooled liquid VP: 0.00194 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):  6.746
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.387 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 :   9.31E-006  atm-m3/mole
   Group Method:   1.44E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.290E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -3.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9417
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7178  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4824  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6428
   Biowin6 (MITI Non-Linear Model):   0.7777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2703
 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):  0.259 Pa (0.00194 mm Hg)
  Log Koa (Koawin est  ): 8.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  5.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000419 
       Mackay model           :  0.000927 
       Octanol/air (Koa) model:  0.00428 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8318 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  278.5
      Log Koc:  2.445 

 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: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      58.99  hours   (2.458 days)
    Half-Life from Model Lake :      762.2  hours   (31.76 days)

 Removal In Wastewater Treatment:
    Total removal:              75.08  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.26  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            18.6         1000       
   Water     22.2            208          1000       
   Soil      62.3            416          1000       
   Sediment  13.3            1.87e+003    0          
     Persistence Time: 323 hr

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