ChemSpider 2D Image | 11-Dodecyn-1-ol | C12H22O

11-Dodecyn-1-ol

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID9118335

More details:

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

11-Dodecin-1-ol [German] [ACD/IUPAC Name]
11-Dodecyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
11-Dodécyn-1-ol [French] [ACD/IUPAC Name]
Dodec-11-yn-1-ol
11-dodecyn-1-ol（ws200020）
11-dodecyn-1-ol???ws200020???
18202-10-3 [RN]
MFCD07780248

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 262.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±6.0 kJ/mol
    Flash Point: 213.5±12.1 °C
    Index of Refraction: 1.461
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.45
    ACD/KOC (pH 5.5): 1535.56
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.45
    ACD/KOC (pH 7.4): 1535.56
    Polar Surface Area: 20 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 207.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000282  (Modified Grain method)
    Subcooled liquid VP: 0.000527 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):  66.86
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-006  atm-m3/mole
   Group Method:   3.97E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -3.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8195
   Biowin2 (Non-Linear Model)     :   0.8231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9563  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7142  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8251
   Biowin6 (MITI Non-Linear Model):   0.9284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2287
 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):  0.0703 Pa (0.000527 mm Hg)
  Log Koa (Koawin est  ): 7.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.27E-005 
       Octanol/air (Koa) model:  7.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.000638 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6141 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.435 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): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.1
      Log Koc:  2.515 

 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 = 2.379 (BCF = 239.1)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      200.5  hours   (8.354 days)
    Half-Life from Model Lake :       2301  hours   (95.86 days)

 Removal In Wastewater Treatment:
    Total removal:              30.19  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.72  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.939           10.9         1000       
   Water     23.5            360          1000       
   Soil      72.6            720          1000       
   Sediment  2.99            3.24e+003    0          
     Persistence Time: 480 hr

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