1,12-Dodecanediol C12H26O2 structure

C12H26O2 structure
Molecular Formula C12H26O2
Average mass 202.334 Da
Density 0.9±0.1 g/cm3
Boiling Point 313.3±0.0 °C at 760 mmHg
Flash Point 151.1±13.6 °C
Molar Refractivity 60.7±0.3 cm3
Polarizability 24.1±0.5 10-24cm3
Surface Tension 36.0±3.0 dyne/cm
Molar Volume 221.6±3.0 cm3
  • 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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