ChemSpider 2D Image | 3-Hydroxyheptadecanoic acid | C17H34O3

3-Hydroxyheptadecanoic acid

  • Molecular FormulaC17H34O3
  • Average mass286.450 Da
  • Monoisotopic mass286.250793 Da
  • ChemSpider ID84160

More details:






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

3-hydroxy Heptadecanoic Acid
3-Hydroxyheptadecanoic acid [ACD/IUPAC Name]
3-Hydroxyheptadecansäure [German] [ACD/IUPAC Name]
40165-89-7 [RN]
Acide 3-hydroxyheptadécanoïque [French] [ACD/IUPAC Name]
Heptadecanoic acid, 3-hydroxy- [ACD/Index Name]
4237-50-7 [RN]
MFCD02259049
rac-3-Hydroxyheptadecanoic Acid

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 418.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±6.0 kJ/mol
    Flash Point: 221.2±20.5 °C
    Index of Refraction: 1.468
    Molar Refractivity: 83.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 1316.71
    ACD/KOC (pH 5.5): 2641.03
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 21.59
    ACD/KOC (pH 7.4): 43.31
    Polar Surface Area: 58 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 301.7±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) =  5.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.15  (Adapted Stein & Brown method)
        Melting Pt (deg C):  144.96  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.11E-009  (Modified Grain method)
        Subcooled liquid VP: 1.5E-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):  1.05
           log Kow used: 5.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.319 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 :   1.40E-009  atm-m3/mole
       Group Method:   9.96E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.270E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.91  (KowWin est)
      Log Kaw used:  -7.242  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.152
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9510
       Biowin2 (Non-Linear Model)     :   0.9273
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.3890  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2185  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8438
       Biowin6 (MITI Non-Linear Model):   0.9111
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9563
     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):  2E-005 Pa (1.5E-007 mm Hg)
      Log Koa (Koawin est  ): 13.152
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.15 
           Octanol/air (Koa) model:  3.48 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.844 
           Mackay model           :  0.923 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  30.0669 E-12 cm3/molecule-sec
          Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.269 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  310
          Log Koc:  2.491 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.96E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 9.949E+005  hours   (4.145E+004 days)
        Half-Life from Model Lake : 1.085E+007  hours   (4.522E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              91.73  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    90.96  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       0.115           8.54         1000       
       Water     9.45            208          1000       
       Soil      53              416          1000       
       Sediment  37.4            1.87e+003    0          
         Persistence Time: 648 hr
    
    
    
    
                        

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