Try beta.chemspider
- Double-bond stereo
(2Z,5E)-4-(2-Bromobenzyl)-3,5-dimethyl-2-[methyl(phenyl)amino]-2,5-heptadienedinitrile
Brc1ccccc1CC(\C(=C\C#N)C)/C(=C(/C#N)N(c2ccccc2)C)C
InChI=1S/C23H22BrN3/c1-17(13-14-25)21(15-19-9-7-8-12-22(19)24)18(2)23(16-26)27(3)20-10-5-4-6-11-20/h4-13,21H,15H2,1-3H3/b17-13+,23-18-
RUBXATJCCZOOSQ-DNHURMHYSA-N
CSID:8427035, http://www.chemspider.com/Chemical-Structure.8427035.html (accessed 04:16, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.04 (Adapted Stein & Brown method) Melting Pt (deg C): 213.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-011 (Modified Grain method) Subcooled liquid VP: 6.73E-009 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): 0.004115 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1585 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 : 1.61E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.019E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -8.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0286 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6618 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6057 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3381 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4793 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): 8.97E-007 Pa (6.73E-009 mm Hg) Log Koa (Koawin est ): 14.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34 Octanol/air (Koa) model: 98.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.4478 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.954 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.739375 E-17 cm3/molecule-sec Half-Life = 1.550 Days (at 7E11 mol/cm3) Half-Life = 37.199 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.06E+005 Log Koc: 5.782 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 = 4.241 (BCF = 1.742e+004) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 1.61E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.456E+006 hours (3.107E+005 days) Half-Life from Model Lake : 8.134E+007 hours (3.389E+006 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.0111 5.1 1000 Water 0.972 4.32e+003 1000 Soil 49.6 8.64e+003 1000 Sediment 49.4 3.89e+004 0 Persistence Time: 1.16e+004 hr
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