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1-Chloro-4-nitro-2-propoxybenzene
CCCOc1cc(ccc1Cl)[N+](=O)[O-]
InChI=1S/C9H10ClNO3/c1-2-5-14-9-6-7(11(12)13)3-4-8(9)10/h3-4,6H,2,5H2,1H3
KPMHBSITSXZPAX-UHFFFAOYSA-N
CSID:15187615, http://www.chemspider.com/Chemical-Structure.15187615.html (accessed 13:10, Jun 14, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.04 (Adapted Stein & Brown method) Melting Pt (deg C): 88.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000404 (Modified Grain method) Subcooled liquid VP: 0.00166 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): 14.63 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-006 atm-m3/mole Group Method: 5.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.835E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -4.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2893 Biowin2 (Non-Linear Model) : 0.0887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2883 (weeks-months) Biowin4 (Primary Survey Model) : 3.3400 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2083 Biowin6 (MITI Non-Linear Model): 0.0227 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0839 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): 0.221 Pa (0.00166 mm Hg) Log Koa (Koawin est ): 7.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E-005 Octanol/air (Koa) model: 1.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000489 Mackay model : 0.00108 Octanol/air (Koa) model: 0.00097 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9927 E-12 cm3/molecule-sec Half-Life = 0.973 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000786 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 763.9 Log Koc: 2.883 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 = 2.009 (BCF = 102.1) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 16.15 hours Half-Life from Model Lake : 299.3 hours (12.47 days) Removal In Wastewater Treatment: Total removal: 15.95 percent Total biodegradation: 0.18 percent Total sludge adsorption: 13.12 percent Total to Air: 2.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.03 23.4 1000 Water 15.1 900 1000 Soil 82.7 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.01e+003 hr
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