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N-Allyl-N-(2,4-dimethylphenyl)-4,4-dimethyl-5-methylene-4,5-dihydro-1,3-thiazol-2-amine
Cc1ccc(c(c1)C)N(CC=C)C2=NC(C(=C)S2)(C)C
InChI=1S/C17H22N2S/c1-7-10-19(15-9-8-12(2)11-13(15)3)16-18-17(5,6)14(4)20-16/h7-9,11H,1,4,10H2,2-3,5-6H3
HWTRVBUZHYXFGP-UHFFFAOYSA-N
CSID:2077728, http://www.chemspider.com/Chemical-Structure.2077728.html (accessed 09:47, May 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) = 6.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.18 (Adapted Stein & Brown method) Melting Pt (deg C): 142.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-006 (Modified Grain method) Subcooled liquid VP: 4.12E-005 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): 0.02797 log Kow used: 6.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.584E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.70 (KowWin est) Log Kaw used: -4.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5366 Biowin2 (Non-Linear Model) : 0.1641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2044 (months ) Biowin4 (Primary Survey Model) : 3.1440 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1164 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0288 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): 0.00549 Pa (4.12E-005 mm Hg) Log Koa (Koawin est ): 11.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000546 Octanol/air (Koa) model: 0.121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0193 Mackay model : 0.0419 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.6927 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.676 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs Fraction sorbed to airborne particulates (phi): 0.0306 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.7E+004 Log Koc: 4.568 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 = 4.458 (BCF = 2.873e+004) log Kow used: 6.70 (estimated) Volatilization from Water: Henry LC: 2.48E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3997 hours (166.6 days) Half-Life from Model Lake : 4.375E+004 hours (1823 days) Removal In Wastewater Treatment: Total removal: 93.66 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.88 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 0.00896 0.851 1000 Water 1.75 1.44e+003 1000 Soil 31.5 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.45e+003 hr
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