ChemSpider 2D Image | 1,12-Dodecanediol | C12H26O2

1,12-Dodecanediol

  • Molecular FormulaC12H26O2
  • Average mass202.334 Da
  • Monoisotopic mass202.193283 Da
  • ChemSpider ID72056

More details:






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

1,12-Dodecandiol [German] [ACD/IUPAC Name]
1,12-Dodecanediol [ACD/Index Name] [ACD/IUPAC Name]
1,12-Dodécanediol [French] [ACD/IUPAC Name]
227-133-9 [EINECS]
5675-51-4 [RN]
dodecane-1,12-diol
"1,12-DODECANEDIOL"
"DODECANE-1,12-DIOL"
[5675-51-4]
1,12-Dihydroxy dodecane
More...

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

44040_FLUKA [DBID]
D221309_ALDRICH [DBID]
NSC81250 [DBID]
ZINC01574339 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22885
      IRRITANT Matrix Scientific 090795
  • Gas Chromatography
    • Retention Index (Kovats):

      1699 (estimated with error: 41) NIST Spectra mainlib_62320, replib_220998, replib_232060
      1728 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 5675514; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) NIST Spectra nist ri
    • Retention Index (Linear):

      1725 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 5675514; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 313.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 151.1±13.6 °C
Index of Refraction: 1.460
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.82
ACD/KOC (pH 5.5): 863.72
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.82
ACD/KOC (pH 7.4): 863.72
Polar Surface Area: 40 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 221.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-006  (Modified Grain method)
    MP  (exp database):  81.3 deg C
    Subcooled liquid VP: 1.16E-005 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):  28.81
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-006  atm-m3/mole
   Group Method:   1.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.105E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9687
   Biowin2 (Non-Linear Model)     :   0.9146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8147  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0254
   Biowin6 (MITI Non-Linear Model):   0.9791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4135
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 7.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  1.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.00111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4522 E-12 cm3/molecule-sec
      Half-Life =     0.476 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.25
      Log Koc:  1.261 

 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 = 2.158 (BCF = 143.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      376.6  hours   (15.69 days)
    Half-Life from Model Lake :       4228  hours   (176.2 days)

 Removal In Wastewater Treatment:
    Total removal:              18.85  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.93            11.4         1000       
   Water     23.6            360          1000       
   Soil      73.9            720          1000       
   Sediment  1.61            3.24e+003    0          
     Persistence Time: 485 hr




                    

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