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- Double-bond stereo
2-[(Z)-(4-Chloro-5H-1,2,3-dithiazol-5-ylidene)amino]-N-phenylaniline
Cl\C3=N\SS/C3=N\c1c(cccc1)Nc2ccccc2
InChI=1S/C14H10ClN3S2/c15-13-14(19-20-18-13)17-12-9-5-4-8-11(12)16-10-6-2-1-3-7-10/h1-9,16H/b17-14-
QUMDZVHAGKHQMM-VKAVYKQESA-N
CSID:6448114, http://www.chemspider.com/Chemical-Structure.6448114.html (accessed 05:55, Jul 9, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.73 (Adapted Stein & Brown method) Melting Pt (deg C): 183.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-008 (Modified Grain method) Subcooled liquid VP: 9.34E-007 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): 0.3554 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.37288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.427E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -6.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3782 Biowin2 (Non-Linear Model) : 0.0295 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2063 (months ) Biowin4 (Primary Survey Model) : 3.1822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3220 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0971 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): 0.000125 Pa (9.34E-007 mm Hg) Log Koa (Koawin est ): 11.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0241 Octanol/air (Koa) model: 0.154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.465 Mackay model : 0.658 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 425.0000 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.120 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.562 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.179E+005 Log Koc: 5.071 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 = 3.287 (BCF = 1936) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 5.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.778E+005 hours (7407 days) Half-Life from Model Lake : 1.939E+006 hours (8.081E+004 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 0.00938 0.604 1000 Water 7.19 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 32.3 1.3e+004 0 Persistence Time: 2.6e+003 hr
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