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1-(Chloromethyl)-2-methyl-3-nitrobenzene
Cc1c(cccc1[N+](=O)[O-])CCl
InChI=1S/C8H8ClNO2/c1-6-7(5-9)3-2-4-8(6)10(11)12/h2-4H,5H2,1H3
XZNDXQGZPOZITR-UHFFFAOYSA-N
CSID:97975, http://www.chemspider.com/Chemical-Structure.97975.html (accessed 19:05, Jul 21, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 288.52 (Adapted Stein & Brown method) Melting Pt (deg C): 80.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00106 (Modified Grain method) Subcooled liquid VP: 0.00358 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): 42.2 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-006 atm-m3/mole Group Method: 3.54E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.135E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -3.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2974 Biowin2 (Non-Linear Model) : 0.0319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3714 (weeks-months) Biowin4 (Primary Survey Model) : 3.3024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0161 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0580 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): 0.477 Pa (0.00358 mm Hg) Log Koa (Koawin est ): 6.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28E-006 Octanol/air (Koa) model: 9.51E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000227 Mackay model : 0.000503 Octanol/air (Koa) model: 7.6E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9039 E-12 cm3/molecule-sec Half-Life = 11.833 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000365 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1008 Log Koc: 3.003 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 = 1.733 (BCF = 54.03) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 3.54E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 226.7 hours (9.447 days) Half-Life from Model Lake : 2588 hours (107.8 days) Removal In Wastewater Treatment: Total removal: 7.48 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.16 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.29 284 1000 Water 18.3 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.598 8.1e+003 0 Persistence Time: 1.1e+003 hr
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