Try beta.chemspider
(3,3-Dimethyl-1-butyn-1-yl)benzene
CC(C)(C)C#Cc1ccccc1
InChI=1S/C12H14/c1-12(2,3)10-9-11-7-5-4-6-8-11/h4-8H,1-3H3
FASNPPWZLHQZAJ-UHFFFAOYSA-N
CSID:121804, http://www.chemspider.com/Chemical-Structure.121804.html (accessed 11:58, Jul 13, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.48 (Adapted Stein & Brown method) Melting Pt (deg C): 40.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0705 (Modified Grain method) Subcooled liquid VP: 0.0974 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): 19.17 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.658E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -1.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6164 Biowin2 (Non-Linear Model) : 0.6979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6594 (weeks-months) Biowin4 (Primary Survey Model) : 3.4709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3513 Biowin6 (MITI Non-Linear Model): 0.2720 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0042 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9996 BioHC Half-Life (days) : 9.9908 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 13 Pa (0.0974 mm Hg) Log Koa (Koawin est ): 5.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E-007 Octanol/air (Koa) model: 4.8E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.34E-006 Mackay model : 1.85E-005 Octanol/air (Koa) model: 3.84E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.5218 E-12 cm3/molecule-sec Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.500 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.34E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3887 Log Koc: 3.590 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 = 2.510 (BCF = 323.9) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 0.00185 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.682 hours Half-Life from Model Lake : 123.8 hours (5.16 days) Removal In Wastewater Treatment: Total removal: 60.57 percent Total biodegradation: 0.27 percent Total sludge adsorption: 32.23 percent Total to Air: 28.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.719 8.9 1000 Water 9.54 900 1000 Soil 86.4 1.8e+003 1000 Sediment 3.35 8.1e+003 0 Persistence Time: 879 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight