promoxolane C10H20O3 structure

C10H20O3 structure
Molecular Formula C10H20O3
Average mass 188.264 Da
Density 1.0±0.1 g/cm3
Boiling Point 246.8±15.0 °C at 760 mmHg
Flash Point 118.4±4.2 °C
Molar Refractivity 50.9±0.3 cm3
Polarizability 20.2±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 192.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1252 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 470439; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 246.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 118.4±4.2 °C
Index of Refraction: 1.443
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.63
ACD/KOC (pH 5.5): 303.76
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.63
ACD/KOC (pH 7.4): 303.76
Polar Surface Area: 39 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 192.0±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) = 2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 254.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 39.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00183 (Modified Grain method)
 Subcooled liquid VP: 0.00247 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): 553.6
 log Kow used: 2.89 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.93E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.189E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.89 (KowWin est)
 Log Kaw used: -6.615 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.505
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0620
 Biowin2 (Non-Linear Model) : 0.0008
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7136 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5326 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3656
 Biowin6 (MITI Non-Linear Model): 0.2132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5844
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.329 Pa (0.00247 mm Hg)
 Log Koa (Koawin est ): 9.505
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.11E-006 
 Octanol/air (Koa) model: 0.000785 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000329 
 Mackay model : 0.000728 
 Octanol/air (Koa) model: 0.0591 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 34.3533 E-12 cm3/molecule-sec
 Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.736 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000529 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 1.524 (BCF = 33.44)
 log Kow used: 2.89 (estimated)

 Volatilization from Water:
 Henry LC: 5.93E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.355E+005 hours (5645 days)
 Half-Life from Model Lake : 1.478E+006 hours (6.158E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.86 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.74 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.04 7.47 1000 
 Water 14.2 900 1000 
 Soil 85.6 1.8e+003 1000 
 Sediment 0.253 8.1e+003 0 
 Persistence Time: 1.61e+003 hr




 

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