ChemSpider 2D Image | 3-Dodecanol | C12H26O

3-Dodecanol

  • Molecular FormulaC12H26O
  • Average mass186.334 Da
  • Monoisotopic mass186.198364 Da
  • ChemSpider ID122696

More details:






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

10203-30-2 [RN]
3-Dodecanol [ACD/Index Name] [ACD/IUPAC Name]
3-Dodecanol [German] [ACD/Index Name] [ACD/IUPAC Name]
3-Dodécanol [French] [ACD/IUPAC Name]
dodecan-3-ol
3-DODECANOL, (3R)- [ACD/Index Name]
581107-05-3 [RN]
MFCD00046736

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

NSC158523 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1376 (estimated with error: 41) NIST Spectra mainlib_60973, replib_114100
      1769 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.55 m; Column type: Packed; Start T: 130 C; CAS no: 10203302; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Singliar, M., Chromatographic Behaviour and the Structure of Secondary Aliphatic Alcohols, J. Chromatogr., 65, 1972, 311-321.) NIST Spectra nist ri
      1779 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.55 m; Column type: Packed; Start T: 165 C; CAS no: 10203302; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Singliar, M., Chromatographic Behaviour and the Structure of Secondary Aliphatic Alcohols, J. Chromatogr., 65, 1972, 311-321.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1407 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 10203302; Active phase: BPX5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Bode, H.B.; Wenzel, S.C.; Muller, R.; Schulz, S., Biosinthesis and Identification of Volatiles Released by the Myxobacterium Stigmatella aurantiaca, ChemBioChem, 6, 2005, 2023-2033.) NIST Spectra nist ri
      1792 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 10203302; Active phase: PEG-20M; Data type: Normal alkane RI; Authors: Qin, Z., Relationship between the molecular structure and gas chromatographic retention index of alcohol isomer, J. Xuzhou Norm. Univ. (Nat. Sci. Edn.), 27(2), 2009, 88-90.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 245.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 100.1±6.5 °C
Index of Refraction: 1.440
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3534.44
ACD/KOC (pH 5.5): 12063.75
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3534.44
ACD/KOC (pH 7.4): 12063.75
Polar Surface Area: 20 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 224.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.002  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.18
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-005  atm-m3/mole
   Group Method:   2.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.031E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -2.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9260
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2457  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9774  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7138
   Biowin6 (MITI Non-Linear Model):   0.8760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5600
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 7.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  3.13E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  0.00025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9361 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  287.3
      Log Koc:  2.458 

 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 = 1.916 (BCF = 82.44)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.692  hours
    Half-Life from Model Lake :      220.2  hours   (9.175 days)

 Removal In Wastewater Treatment:
    Total removal:              66.79  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    64.74  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             11.2         1000       
   Water     18.1            360          1000       
   Soil      70              720          1000       
   Sediment  10.8            3.24e+003    0          
     Persistence Time: 494 hr




                    

Click to predict properties on the Chemicalize site






Advertisement