3-Methyl-2,4-pentanediol C6H14O2 structure

C6H14O2 structure
Molecular Formula C6H14O2
Average mass 118.174 Da
Density 1.0±0.1 g/cm3
Boiling Point 211.5±0.0 °C at 760 mmHg
Flash Point 91.3±13.0 °C
Molar Refractivity 32.8±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 33.0±3.0 dyne/cm
Molar Volume 123.7±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      878 (estimated with error: 41) NIST Spectra mainlib_63567
      963 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 5683443; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 211.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.1±6.0 kJ/mol
Flash Point: 91.3±13.0 °C
Index of Refraction: 1.443
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.25
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.25
Polar Surface Area: 40 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 123.7±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) = 0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 186.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0249 (Mean VP of Antoine & Grain methods)
 BP (exp database): 211.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.494e+004
 log Kow used: 0.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9.4375e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.06E-007 atm-m3/mole
 Group Method: 7.39E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.108E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.54 (KowWin est)
 Log Kaw used: -4.780 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.320
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0087
 Biowin2 (Non-Linear Model) : 0.9725
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2580 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9361 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5321
 Biowin6 (MITI Non-Linear Model): 0.7071
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3653
 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): 3 Pa (0.0225 mm Hg)
 Log Koa (Koawin est ): 5.320
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1E-006 
 Octanol/air (Koa) model: 5.13E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.61E-005 
 Mackay model : 8E-005 
 Octanol/air (Koa) model: 4.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.4203 E-12 cm3/molecule-sec
 Half-Life = 0.524 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.286 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.81E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.54 (estimated)

 Volatilization from Water:
 Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1569 hours (65.37 days)
 Half-Life from Model Lake : 1.721E+004 hours (716.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.96 12.6 1000 
 Water 41.1 208 1000 
 Soil 56.9 416 1000 
 Sediment 0.0733 1.87e+003 0 
 Persistence Time: 250 hr




 

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