ChemSpider 2D Image | (4E)-4-Tridecen-1-ol | C13H26O

(4E)-4-Tridecen-1-ol

  • Molecular FormulaC13H26O
  • Average mass198.345 Da
  • Monoisotopic mass198.198364 Da
  • ChemSpider ID9980363

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Tridecen-1-ol [ACD/IUPAC Name]
(4E)-4-Tridecen-1-ol [German] [ACD/IUPAC Name]
(4E)-4-Tridécén-1-ol [French] [ACD/IUPAC Name]
4-Tridecen-1-ol, (4E)- [ACD/Index Name]
(4E)-TRIDEC-4-EN-1-OL
(E)-tridec-4-en-1-ol
75568-02-4 [RN]
TRANS-4-TRIDECEN-1-OL
TRIDEC-4-EN-1-OL

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 291.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±6.0 kJ/mol
    Flash Point: 105.4±15.0 °C
    Index of Refraction: 1.458
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2703.96
    ACD/KOC (pH 5.5): 9959.12
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2703.96
    ACD/KOC (pH 7.4): 9959.12
    Polar Surface Area: 20 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 31.1±3.0 dyne/cm
    Molar Volume: 234.2±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000191  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  7.083
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3361 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-004  atm-m3/mole
   Group Method:   5.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.038E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -2.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9203
   Biowin2 (Non-Linear Model)     :   0.9591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2191  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7901
   Biowin6 (MITI Non-Linear Model):   0.8980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6844
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 7.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  6.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.000481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6529 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  80.2529 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.599 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00633 (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 = 2.185 (BCF = 153.2)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.799  hours
    Half-Life from Model Lake :      214.1  hours   (8.92 days)

 Removal In Wastewater Treatment:
    Total removal:              79.58  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    78.01  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.137           1.32         1000       
   Water     15.7            360          1000       
   Soil      64.3            720          1000       
   Sediment  19.9            3.24e+003    0          
     Persistence Time: 539 hr

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