ChemSpider 2D Image | 1,13-Tridecanediol | C13H28O2

1,13-Tridecanediol

  • Molecular FormulaC13H28O2
  • Average mass216.360 Da
  • Monoisotopic mass216.208923 Da
  • ChemSpider ID9239008

More details:






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

1,13-Tridecandiol [German] [ACD/IUPAC Name]
1,13-Tridecanediol [ACD/Index Name] [ACD/IUPAC Name]
1,13-Tridécanediol [French] [ACD/IUPAC Name]
13362-52-2 [RN]
Tridecane-1,13-diol
"TRIDECANE-1,13-DIOL"|"TRIDECANE-1,13-DIOL"
[13362-52-2] [RN]
3-(4-ethylphenyl)isoxazol-5-amine
5-Amino-3-(4-ethylphenyl)isoxazole
MFCD00482067 [MDL number]
More...

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 343.9±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±6.0 kJ/mol
    Flash Point: 154.8±13.6 °C
    Index of Refraction: 1.461
    Molar Refractivity: 65.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.79
    ACD/KOC (pH 5.5): 1447.85
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.79
    ACD/KOC (pH 7.4): 1447.85
    Polar Surface Area: 40 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 35.9±3.0 dyne/cm
    Molar Volume: 238.1±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) =  4.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  339.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  84.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.33E-006  (Modified Grain method)
        Subcooled liquid VP: 4.97E-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):  9.271
           log Kow used: 4.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  63.921 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.95E-006  atm-m3/mole
       Group Method:   2.50E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.084E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.20  (KowWin est)
      Log Kaw used:  -3.919  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.119
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9620
       Biowin2 (Non-Linear Model)     :   0.8977
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0410  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7945  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0331
       Biowin6 (MITI Non-Linear Model):   0.9796
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.4395
     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):  0.000663 Pa (4.97E-006 mm Hg)
      Log Koa (Koawin est  ): 8.119
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00453 
           Octanol/air (Koa) model:  3.23E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.141 
           Mackay model           :  0.266 
           Octanol/air (Koa) model:  0.00258 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  23.8653 E-12 cm3/molecule-sec
          Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.378 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  33.66
          Log Koc:  1.527 
    
     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 = 1.536 (BCF = 34.35)
           log Kow used: 4.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      293.4  hours   (12.23 days)
        Half-Life from Model Lake :       3324  hours   (138.5 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.01  percent
        Total biodegradation:        0.40  percent
        Total sludge adsorption:    39.52  percent
        Total to Air:                0.10  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.833           10.8         1000       
       Water     22.3            360          1000       
       Soil      72.5            720          1000       
       Sediment  4.4             3.24e+003    0          
         Persistence Time: 505 hr
    
    
    
    
                        

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