Try beta.chemspider
1,2,3,4-Tetrakis(2-methyl-2-propanyl)-1,3-cyclobutadiene
CC(C)(C)C1=C(C(=C1C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI=1S/C20H36/c1-17(2,3)13-14(18(4,5)6)16(20(10,11)12)15(13)19(7,8)9/h1-12H3
PLWXREMVJPOMRV-UHFFFAOYSA-N
CSID:127201, http://www.chemspider.com/Chemical-Structure.127201.html (accessed 15:38, May 23, 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) = 9.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.58 (Adapted Stein & Brown method) Melting Pt (deg C): 75.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00258 (Modified Grain method) Subcooled liquid VP: 0.00779 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): 4.56e-005 log Kow used: 9.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.05E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.059E+001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.40 (KowWin est) Log Kaw used: 2.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1198 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7396 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8350 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1649 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4557 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0253 BioHC Half-Life (days) : 105.9868 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.04 Pa (0.00779 mm Hg) Log Koa (Koawin est ): 6.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89E-006 Octanol/air (Koa) model: 2.14E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000104 Mackay model : 0.000231 Octanol/air (Koa) model: 0.000171 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.8824 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.37E+005 Log Koc: 5.137 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 = 1.520 (BCF = 33.12) log Kow used: 9.40 (estimated) Volatilization from Water: Henry LC: 7.05 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697 hours Half-Life from Model Lake : 157.9 hours (6.581 days) Removal In Wastewater Treatment: Total removal: 94.33 percent Total biodegradation: 0.75 percent Total sludge adsorption: 91.60 percent Total to Air: 1.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00446 0.978 1000 Water 0.756 4.32e+003 1000 Soil 38.8 8.64e+003 1000 Sediment 60.4 3.89e+004 0 Persistence Time: 1.05e+004 hr
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