ChemSpider 2D Image | 5-(Octyloxy)pentanoate | C13H25O3

5-(Octyloxy)pentanoate

  • Molecular FormulaC13H25O3
  • Average mass229.336 Da
  • Monoisotopic mass229.180923 Da
  • ChemSpider ID14503996

  • Charge - Charge

More details:

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

5-(Octyloxy)pentanoat [German] [ACD/IUPAC Name]
5-(Octyloxy)pentanoate [ACD/IUPAC Name]
5-(Octyloxy)pentanoate [French] [ACD/IUPAC Name]
Pentanoic acid, 5-(octyloxy)-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 339.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.0±6.0 kJ/mol
Flash Point: 117.3±16.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 89.11
ACD/KOC (pH 5.5): 491.07
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 7.77
Polar Surface Area: 49 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000287 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):  18.28
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.945 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 :   1.09E-007  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.108E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4716
   Biowin2 (Non-Linear Model)     :   0.2306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3444  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7535
   Biowin6 (MITI Non-Linear Model):   0.8385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6542
 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):  0.0383 Pa (0.000287 mm Hg)
  Log Koa (Koawin est  ): 9.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-005 
       Octanol/air (Koa) model:  0.000935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00282 
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  0.0696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.8203 E-12 cm3/molecule-sec
      Half-Life =     0.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.88
      Log Koc:  1.739 

 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: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.302E+004  hours   (2626 days)
    Half-Life from Model Lake : 6.877E+005  hours   (2.865E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.298           8.07         1000       
   Water     19.8            208          1000       
   Soil      77.3            416          1000       
   Sediment  2.64            1.87e+003    0          
     Persistence Time: 410 hr

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