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Search term: CCCCCCCCCCC(O)CC(=O)O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 3-Hydroxytridecanoic acid | C13H26O3

3-Hydroxytridecanoic acid

  • Molecular FormulaC13H26O3
  • Average mass230.344 Da
  • Monoisotopic mass230.188202 Da
  • ChemSpider ID4472174

More details:






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

32602-69-0 [RN]
3-hydroxy Tridecanoic Acid
3-hydroxy-tridecanoic acid
3-Hydroxytridecanoic acid [ACD/IUPAC Name]
3-Hydroxytridecansäure [German] [ACD/IUPAC Name]
3R-hydroxy-tridecanoic acid
Acide 3-hydroxytridécanoïque [French] [ACD/IUPAC Name]
Tridecanoic acid, 3-hydroxy- [ACD/Index Name]
Tridecanoic acid, 3-hydroxy-, D-(-)-
[32602-69-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA01050172 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 362.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 70.4±6.0 kJ/mol
    Flash Point: 187.3±19.7 °C
    Index of Refraction: 1.467
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 53.00
    ACD/KOC (pH 5.5): 265.11
    ACD/LogD (pH 7.4): 1.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.35
    Polar Surface Area: 58 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 235.6±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) =  3.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  356.73  (Adapted Stein & Brown method)
        Melting Pt (deg C):  119.60  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.86E-007  (Modified Grain method)
        Subcooled liquid VP: 3.34E-006 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):  102.9
           log Kow used: 3.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  149.16 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 :   4.52E-010  atm-m3/mole
       Group Method:   2.50E-010  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.137E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.95  (KowWin est)
      Log Kaw used:  -7.733  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.683
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9777
       Biowin2 (Non-Linear Model)     :   0.9659
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.5130  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.2995  (hours-days  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8130
       Biowin6 (MITI Non-Linear Model):   0.9028
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8524
     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):  0.000445 Pa (3.34E-006 mm Hg)
      Log Koa (Koawin est  ): 11.683
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00674 
           Octanol/air (Koa) model:  0.118 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.196 
           Mackay model           :  0.35 
           Octanol/air (Koa) model:  0.904 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  24.4147 E-12 cm3/molecule-sec
          Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.257 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.273 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  26.79
          Log Koc:  1.428 
    
     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: 3.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.5E-010 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 3.554E+006  hours   (1.481E+005 days)
        Half-Life from Model Lake : 3.878E+007  hours   (1.616E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              27.83  percent
        Total biodegradation:        0.30  percent
        Total sludge adsorption:    27.53  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       0.00915         10.5         1000       
       Water     18              208          1000       
       Soil      80.7            416          1000       
       Sediment  1.32            1.87e+003    0          
         Persistence Time: 468 hr
    
    
    
    
                        

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