Try beta.chemspider
- Double-bond stereo
(5Z)-4-Chloro-N-(4,6-dimethyl-2-pyrimidinyl)-5H-1,2,3-dithiazol-5-imine
Cc1nc(nc(C)c1)\N=C2/SS\N=C2\Cl
InChI=1S/C8H7ClN4S2/c1-4-3-5(2)11-8(10-4)12-7-6(9)13-15-14-7/h3H,1-2H3/b12-7-
VYOZFJXYHFDXFX-GHXNOFRVSA-N
CSID:10482521, http://www.chemspider.com/Chemical-Structure.10482521.html (accessed 18:51, Jul 6, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.96 (Adapted Stein & Brown method) Melting Pt (deg C): 150.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-006 (Modified Grain method) Subcooled liquid VP: 5.21E-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): 67.67 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 563.13 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.384E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -6.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6223 Biowin2 (Non-Linear Model) : 0.2036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3045 (weeks-months) Biowin4 (Primary Survey Model) : 3.2368 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0346 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0175 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): 0.00695 Pa (5.21E-005 mm Hg) Log Koa (Koawin est ): 9.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000432 Octanol/air (Koa) model: 0.000251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0334 Octanol/air (Koa) model: 0.0197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.2588 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2878 Log Koc: 3.459 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 = 1.549 (BCF = 35.43) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 1.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.733E+004 hours (1972 days) Half-Life from Model Lake : 5.164E+005 hours (2.152E+004 days) Removal In Wastewater Treatment: Total removal: 5.07 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 0.0397 1.13 1000 Water 18.2 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.348 8.1e+003 0 Persistence Time: 1.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight