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- Double-bond stereo
[(2Z)-3-[(4-Bromophenyl)sulfanyl]-3-(4-chlorophenyl)-2-propen-1-ylidene]malononitrile
c1cc(ccc1/C(=C/C=C(C#N)C#N)/Sc2ccc(cc2)Br)Cl
InChI=1S/C18H10BrClN2S/c19-15-4-8-17(9-5-15)23-18(10-1-13(11-21)12-22)14-2-6-16(20)7-3-14/h1-10H/b18-10-
HPJOYGDOYMAMDL-ZDLGFXPLSA-N
CSID:17947809, http://www.chemspider.com/Chemical-Structure.17947809.html (accessed 02:30, Jul 8, 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.86 (Adapted Stein & Brown method) Melting Pt (deg C): 213.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 1.03E-008 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): 0.007675 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.025E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -8.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8775 Biowin2 (Non-Linear Model) : 0.9478 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8041 (months ) Biowin4 (Primary Survey Model) : 2.8189 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0886 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4767 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): 1.37E-006 Pa (1.03E-008 mm Hg) Log Koa (Koawin est ): 15.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18 Octanol/air (Koa) model: 286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5485 E-12 cm3/molecule-sec Half-Life = 0.926 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.114 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024300 E-17 cm3/molecule-sec Half-Life = 47.160 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.495E+005 Log Koc: 5.813 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 = 4.102 (BCF = 1.263e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 3.65E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.215E+007 hours (1.34E+006 days) Half-Life from Model Lake : 3.507E+008 hours (1.461E+007 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 0.00985 21.8 1000 Water 1.94 1.44e+003 1000 Soil 46.5 2.88e+003 1000 Sediment 51.5 1.3e+004 0 Persistence Time: 5.47e+003 hr
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