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2,3-Dimethyl-2-butene
CC(=C(C)C)C
InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3
WGLLSSPDPJPLOR-UHFFFAOYSA-N
CSID:10776, http://www.chemspider.com/Chemical-Structure.10776.html (accessed 14:46, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 65.55 (Adapted Stein & Brown method) Melting Pt (deg C): -112.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 126 (Mean VP of Antoine & Grain methods) MP (exp database): -74.6 deg C BP (exp database): 73.3 deg C VP (exp database): 1.26E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 70.97 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 203.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-001 atm-m3/mole Group Method: 3.38E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.966E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: 1.382 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7075 Biowin2 (Non-Linear Model) : 0.8598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0132 (weeks ) Biowin4 (Primary Survey Model) : 3.7263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4634 Biowin6 (MITI Non-Linear Model): 0.5433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5178 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.1022 BioHC Half-Life (days) : 1.2654 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.68E+004 Pa (126 mm Hg) Log Koa (Koawin est ): 1.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-010 Octanol/air (Koa) model: 1.58E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.45E-009 Mackay model : 1.43E-008 Octanol/air (Koa) model: 1.26E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.5440 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.161 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.04E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 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 = 1.753 (BCF = 56.59) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 0.59 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.937 hours (56.22 min) Half-Life from Model Lake : 87.15 hours (3.631 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.57 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.71 percent Total to Air: 95.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.384 0.215 1000 Water 93.1 360 1000 Soil 4.25 720 1000 Sediment 2.23 3.24e+003 0 Persistence Time: 66 hr
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