ChemSpider 2D Image | 9-Dodecyn-1-ol | C12H22O

9-Dodecyn-1-ol

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID104569

More details:

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

71084-08-7 [RN]
9-Dodecin-1-ol [German] [ACD/IUPAC Name]
9-Dodecyn-1-ol [ACD/Index Name] [ACD/IUPAC Name]
9-Dodécyn-1-ol [French] [ACD/IUPAC Name]
dodec-9-yn-1-ol
73943-10-9 [RN]
9-DODECYNE-1-OL
MFCD00082940 [MDL number]

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

ZINC02572234 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22577
  • Gas Chromatography

    • Retention Index (Kovats):

      1474 (estimated with error: 41) NIST Spectra mainlib_376712, replib_343572

    • Retention Index (Linear):

      1543 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 71084087; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 271.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 59.2±6.0 kJ/mol
Flash Point: 116.5±15.6 °C
Index of Refraction: 1.463
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 276.04
ACD/KOC (pH 5.5): 1944.71
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 276.04
ACD/KOC (pH 7.4): 1944.71
Polar Surface Area: 20 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 207.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000123  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  59.86
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-006  atm-m3/mole
   Group Method:   1.77E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.929E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -3.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.860
      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)    :   0.7761
   Biowin6 (MITI Non-Linear Model):   0.8958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1232
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 7.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  1.78E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.00142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8893 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.064 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): 0.00358 (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 = 1.422 (BCF = 26.42)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        448  hours   (18.67 days)
    Half-Life from Model Lake :       5001  hours   (208.4 days)

 Removal In Wastewater Treatment:
    Total removal:              32.45  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.557           6.12         1000       
   Water     23.5            360          1000       
   Soil      72.6            720          1000       
   Sediment  3.33            3.24e+003    0          
     Persistence Time: 481 hr

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