Try beta.chemspider
3-(2-Iodophenyl)acrylonitrile
c1ccc(c(c1)C=CC#N)I
InChI=1S/C9H6IN/c10-9-6-2-1-4-8(9)5-3-7-11/h1-6H
GKYCNCYYESLGTD-UHFFFAOYSA-N
CSID:4192433, http://www.chemspider.com/Chemical-Structure.4192433.html (accessed 22:45, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 318.31 (Adapted Stein & Brown method) Melting Pt (deg C): 73.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000255 (Modified Grain method) Subcooled liquid VP: 0.000734 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): 32.66 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.94 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 : 1.43E-006 atm-m3/mole Group Method: 7.56E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.620E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -4.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1745 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5082 (weeks-months) Biowin4 (Primary Survey Model) : 3.2875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3138 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3073 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): 0.0979 Pa (0.000734 mm Hg) Log Koa (Koawin est ): 7.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.07E-005 Octanol/air (Koa) model: 4.3E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00111 Mackay model : 0.00245 Octanol/air (Koa) model: 0.000344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.2326 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 11.4486 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 11.211 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.052500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.829 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 10.914 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 552 Log Koc: 2.742 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 = 1.614 (BCF = 41.14) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 7.56E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1238 hours (51.6 days) Half-Life from Model Lake : 1.364E+004 hours (568.5 days) Removal In Wastewater Treatment: Total removal: 5.82 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.729 23.9 1000 Water 18.7 900 1000 Soil 80.1 1.8e+003 1000 Sediment 0.436 8.1e+003 0 Persistence Time: 1.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight