Try beta.chemspider
- Double-bond stereo
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N'-{(E)-[4-(3-thietanyloxy)phenyl]methylene}acetohydrazide
Cc1cc(nc(n1)SCC(=O)N/N=C/c2ccc(cc2)OC3CSC3)C
InChI=1S/C18H20N4O2S2/c1-12-7-13(2)21-18(20-12)26-11-17(23)22-19-8-14-3-5-15(6-4-14)24-16-9-25-10-16/h3-8,16H,9-11H2,1-2H3,(H,22,23)/b19-8+
ANLNEPMMGYSWFS-UFWORHAWSA-N
CSID:4560826, http://www.chemspider.com/Chemical-Structure.4560826.html (accessed 21:25, May 28, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.72 (Adapted Stein & Brown method) Melting Pt (deg C): 244.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-012 (Modified Grain method) Subcooled liquid VP: 5.09E-010 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): 17.89 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.115E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -14.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8038 Biowin2 (Non-Linear Model) : 0.7098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1328 (months ) Biowin4 (Primary Survey Model) : 3.2273 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0329 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3481 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): 6.79E-008 Pa (5.09E-010 mm Hg) Log Koa (Koawin est ): 17.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.2 Octanol/air (Koa) model: 6.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.8901 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 7.823E+004 Log Koc: 4.893 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 = 1.378 (BCF = 23.86) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 4.88E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.365E+013 hours (9.853E+011 days) Half-Life from Model Lake : 2.58E+014 hours (1.075E+013 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 7.55e-007 4.22 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.52e+003 hr
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