ChemSpider 2D Image | 2-Tridecyn-1-ol | C13H24O

2-Tridecyn-1-ol

  • Molecular FormulaC13H24O
  • Average mass196.329 Da
  • Monoisotopic mass196.182709 Da
  • ChemSpider ID9292111

More details:

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

2-Tridecin-1-ol [German] [ACD/IUPAC Name]
2-Tridecyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
2-Tridécyn-1-ol [French] [ACD/IUPAC Name]
51887-25-3 [RN]
Tridec-2-yn-1-ol

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 199.2±8.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±6.0 kJ/mol
    Flash Point: 69.8±11.4 °C
    Index of Refraction: 1.464
    Molar Refractivity: 61.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3820.96
    ACD/KOC (pH 5.5): 12755.95
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3820.95
    ACD/KOC (pH 7.4): 12755.92
    Polar Surface Area: 20 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 223.9±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  19.4
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6937 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.980E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -3.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9212
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2236  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7838
   Biowin6 (MITI Non-Linear Model):   0.8981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8314
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 8.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  4.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.00337 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7653 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  603.4
      Log Koc:  2.781 

 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 = 1.800 (BCF = 63.1)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      164.2  hours   (6.842 days)
    Half-Life from Model Lake :       1909  hours   (79.53 days)

 Removal In Wastewater Treatment:
    Total removal:              58.70  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.05  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.528           6            1000       
   Water     21.5            360          1000       
   Soil      68.7            720          1000       
   Sediment  9.2             3.24e+003    0          
     Persistence Time: 506 hr

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