ChemSpider 2D Image | 3-Hydroxytridecanoic acid | C13H26O3

3-Hydroxytridecanoic acid

  • Molecular FormulaC13H26O3
  • Average mass230.344 Da
  • Monoisotopic mass230.188202 Da
  • ChemSpider ID21230745

More details:

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

3-Hydroxytridecanoic acid [ACD/IUPAC Name]
3-Hydroxytridecansäure [German] [ACD/IUPAC Name]
Acide 3-hydroxytridécanoïque [French] [ACD/IUPAC Name]
Tridecanoic acid, 3-hydroxy- [ACD/Index Name]

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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