ChemSpider 2D Image | 3-Hydroxypentadecanoic acid | C15H30O3

3-Hydroxypentadecanoic acid

  • Molecular FormulaC15H30O3
  • Average mass258.397 Da
  • Monoisotopic mass258.219482 Da
  • ChemSpider ID158374

More details:

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

(-)-3-Hydroxypentadecanoic acid
(+)-3-Hydroxypentadecanoic acid
32602-70-3 [RN]
3-Hydroxypentadecanoic acid [ACD/IUPAC Name]
3-Hydroxypentadecansäure [German] [ACD/IUPAC Name]
3R-hydroxy-pentadecanoic acid
Acide 3-hydroxypentadécanoïque [French] [ACD/IUPAC Name]
D-3-Hydroxypentadecanoic acid
Pentadecanoic acid, 3-hydroxy- [ACD/Index Name]
(±)-3-Hydroxypentadecanoic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01050183 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 391.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±6.0 kJ/mol
    Flash Point: 204.5±19.7 °C
    Index of Refraction: 1.467
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 283.21
    ACD/KOC (pH 5.5): 879.24
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 4.64
    ACD/KOC (pH 7.4): 14.42
    Polar Surface Area: 58 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 268.6±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-008  (Modified Grain method)
    Subcooled liquid VP: 7.14E-007 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):  10.46
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.11 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 :   7.97E-010  atm-m3/mole
   Group Method:   4.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9644
   Biowin2 (Non-Linear Model)     :   0.9500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4510  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2590  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8284
   Biowin6 (MITI Non-Linear Model):   0.9071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9043
 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):  9.52E-005 Pa (7.14E-007 mm Hg)
  Log Koa (Koawin est  ): 12.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0315 
       Octanol/air (Koa) model:  0.641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.532 
       Mackay model           :  0.716 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2408 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.14
      Log Koc:  1.960 

 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: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.886E+006  hours   (7.859E+004 days)
    Half-Life from Model Lake : 2.058E+007  hours   (8.573E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0297          9.42         1000       
   Water     15.9            208          1000       
   Soil      74.3            416          1000       
   Sediment  9.73            1.87e+003    0          
     Persistence Time: 503 hr

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