Try beta.chemspider
- Charge
2,6-Dichloro-4-nitrophenolate
Clc1cc(cc(Cl)c1[O-])[N+]([O-])=O
InChI=1S/C6H3Cl2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H/p-1
PXSGFTWBZNPNIC-UHFFFAOYSA-M
CSID:5361997, http://www.chemspider.com/Chemical-Structure.5361997.html (accessed 07:37, Jun 17, 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) = 3.20 Log Kow (Exper. database match) = 2.94 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.22 (Adapted Stein & Brown method) Melting Pt (deg C): 104.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-005 (Modified Grain method) MP (exp database): 127 EXP deg C Subcooled liquid VP: 0.000342 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): 466.7 log Kow used: 2.94 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1684.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-009 atm-m3/mole Group Method: 3.97E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.923E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (exp database) Log Kaw used: -7.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0945 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2131 (months ) Biowin4 (Primary Survey Model) : 3.1483 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0012 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2927 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): 0.0456 Pa (0.000342 mm Hg) Log Koa (Koawin est ): 10.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.58E-005 Octanol/air (Koa) model: 0.00433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00237 Mackay model : 0.00524 Octanol/air (Koa) model: 0.257 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1980 E-12 cm3/molecule-sec Half-Life = 54.009 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844.8 Log Koc: 2.927 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 = 1.164 (BCF = 14.58) log Kow used: 2.94 (expkow database) Volatilization from Water: Henry LC: 3.97E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.127E+005 hours (8862 days) Half-Life from Model Lake : 2.32E+006 hours (9.668E+004 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0202 1.3e+003 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.241 1.3e+004 0 Persistence Time: 2.63e+003 hr
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