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- Double-bond stereo
(7E)-4-(1-Naphthyl)-7-(1-naphthylmethylene)-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-amine
N=4C=3\C(=C\c2c1ccccc1ccc2)CCC=3C(SC=4N)c6c5ccccc5ccc6
InChI=1S/C28H22N2S/c29-28-30-26-21(17-20-11-5-9-18-7-1-3-12-22(18)20)15-16-25(26)27(31-28)24-14-6-10-19-8-2-4-13-23(19)24/h1-14,17,27H,15-16H2,(H2,29,30)/b21-17+
IPVQINGVGHSTQT-HEHNFIMWSA-N
CSID:9692112, http://www.chemspider.com/Chemical-Structure.9692112.html (accessed 01:40, Jul 4, 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) = 8.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.18 (Adapted Stein & Brown method) Melting Pt (deg C): 258.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-013 (Modified Grain method) Subcooled liquid VP: 7.75E-011 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): 2.198e-005 log Kow used: 8.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.387E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.10 (KowWin est) Log Kaw used: -11.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5483 Biowin2 (Non-Linear Model) : 0.0505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2742 (weeks-months) Biowin4 (Primary Survey Model) : 3.2439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3821 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7804 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): 1.03E-008 Pa (7.75E-011 mm Hg) Log Koa (Koawin est ): 19.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 290 Octanol/air (Koa) model: 3.3E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.4076 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.861 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2669.354980 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.618 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.539E+008 Log Koc: 8.405 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 = 3.301 (BCF = 2000) log Kow used: 8.10 (estimated) Volatilization from Water: Henry LC: 2.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.231E+009 hours (2.179E+008 days) Half-Life from Model Lake : 5.706E+010 hours (2.378E+009 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.000157 0.0102 1000 Water 1.92 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.1e+003 hr
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