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- Non-standard isotope
3-Methyl-2-(~2~H_3_)methyl(1,1-~2~H_2_)-2-buten-1-yl (~2~H)hydroperoxide
[2H]C([2H])([2H])C(=C(C)C)C([2H])([2H])OO[2H]
InChI=1S/C6H12O2/c1-5(2)6(3)4-8-7/h7H,4H2,1-3H3/i3D3,4D2/hD
XNRZSSGRKIPSKD-XUMDOLJSSA-N
CSID:10164571, http://www.chemspider.com/Chemical-Structure.10164571.html (accessed 19:28, Jun 27, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 162.54 (Adapted Stein & Brown method) Melting Pt (deg C): -29.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2333 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1214.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.45E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.461E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -2.851 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6922 Biowin2 (Non-Linear Model) : 0.7956 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9425 (weeks ) Biowin4 (Primary Survey Model) : 3.6801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4172 Biowin6 (MITI Non-Linear Model): 0.4158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6234 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): 271 Pa (2.03 mm Hg) Log Koa (Koawin est ): 4.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-008 Octanol/air (Koa) model: 1.48E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4E-007 Mackay model : 8.87E-007 Octanol/air (Koa) model: 1.19E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.3420 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 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): 6.44E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 380.8 Log Koc: 2.581 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 = 0.785 (BCF = 6.102) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 3.45E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 19.39 hours Half-Life from Model Lake : 301.9 hours (12.58 days) Removal In Wastewater Treatment: Total removal: 3.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 percent Total to Air: 1.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0335 0.208 1000 Water 32.6 360 1000 Soil 67.2 720 1000 Sediment 0.107 3.24e+003 0 Persistence Time: 367 hr
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