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

Click to predict properties on the Chemicalize site

Get access to
knowledge base

MOney Back
Guarantee
No Hidden
Charges
Unlimited
Knowledge base
Become a Member
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page