Try beta.chemspider
- Double-bond stereo
(2Z)-2-[1-(4-Aminophenyl)ethylidene]-N-(3-methylphenyl)hydrazinecarbothioamide
Cc1cccc(c1)NC(=S)N/N=C(/C)\c2ccc(cc2)N
InChI=1S/C16H18N4S/c1-11-4-3-5-15(10-11)18-16(21)20-19-12(2)13-6-8-14(17)9-7-13/h3-10H,17H2,1-2H3,(H2,18,20,21)/b19-12-
FYAPTQTVIUQTEA-UNOMPAQXSA-N
CSID:4684209, http://www.chemspider.com/Chemical-Structure.4684209.html (accessed 18:55, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.92 (Adapted Stein & Brown method) Melting Pt (deg C): 187.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-009 (Modified Grain method) Subcooled liquid VP: 3.5E-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): 0.631 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.387E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -9.400 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6366 Biowin2 (Non-Linear Model) : 0.5331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2757 (weeks-months) Biowin4 (Primary Survey Model) : 3.4457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0991 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2244 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): 4.67E-005 Pa (3.5E-007 mm Hg) Log Koa (Koawin est ): 14.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0643 Octanol/air (Koa) model: 66.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.699 Mackay model : 0.837 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.3033 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.248 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.768 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.218E+004 Log Koc: 4.086 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 = 3.176 (BCF = 1498) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 9.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.038E+008 hours (4.327E+006 days) Half-Life from Model Lake : 1.133E+009 hours (4.72E+007 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.000243 0.975 1000 Water 8.02 900 1000 Soil 72.4 1.8e+003 1000 Sediment 19.6 8.1e+003 0 Persistence Time: 2.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight