ChemSpider 2D Image | MFCD00946863 | C11H18O2

MFCD00946863

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID153035

More details:

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

2-(2-Propin-1-yl)octansäure [German] [ACD/IUPAC Name]
2-(2-propyn-1-yl)-octanoic acid
2-(2-Propyn-1-yl)octanoic acid [ACD/IUPAC Name]
2-(Prop-2-yn-1-yl)octanoic acid
2-Hexyl-4-pentynoic Acid
96017-59-3 [RN]
Acide 2-(2-propyn-1-yl)octanoïque [French] [ACD/IUPAC Name]
MFCD00946863
Octanoic acid, 2-(2-propyn-1-yl)- [ACD/Index Name]
[96017-59-3] [RN]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 287.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±6.0 kJ/mol
    Flash Point: 138.7±17.3 °C
    Index of Refraction: 1.467
    Molar Refractivity: 52.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 10.47
    ACD/KOC (pH 5.5): 80.88
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.34
    Polar Surface Area: 37 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 37.7±3.0 dyne/cm
    Molar Volume: 188.9±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000933  (Modified Grain method)
    Subcooled liquid VP: 0.00324 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):  99.5
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.96 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 :   8.68E-007  atm-m3/mole
   Group Method:   2.62E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -4.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8419
   Biowin2 (Non-Linear Model)     :   0.9482
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4593  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5973
   Biowin6 (MITI Non-Linear Model):   0.7099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6156
 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):  0.432 Pa (0.00324 mm Hg)
  Log Koa (Koawin est  ): 8.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-006 
       Octanol/air (Koa) model:  3.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000251 
       Mackay model           :  0.000555 
       Octanol/air (Koa) model:  0.00252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8384 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.195 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151
      Log Koc:  2.179 

 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: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3018  hours   (125.8 days)
    Half-Life from Model Lake : 3.304E+004  hours   (1377 days)

 Removal In Wastewater Treatment:
    Total removal:              17.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.99  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.55            14.4         1000       
   Water     25.1            208          1000       
   Soil      72.3            416          1000       
   Sediment  1.03            1.87e+003    0          
     Persistence Time: 312 hr

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