Try beta.chemspider
- Charge
3,5-Dichloro-4-hydroxybenzoate
C1=C(C=C(C(=C1Cl)O)Cl)C(=O)[O-]
InChI=1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1
AULKDLUOQCUNOK-UHFFFAOYSA-M
CSID:5305703, http://www.chemspider.com/Chemical-Structure.5305703.html (accessed 14:43, May 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.05 (Adapted Stein & Brown method) Melting Pt (deg C): 124.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-007 (Modified Grain method) MP (exp database): 264-266 deg C Subcooled liquid VP: 5.98E-005 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): 782.5 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 301.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-012 atm-m3/mole Group Method: 4.06E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.013E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -9.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5768 Biowin2 (Non-Linear Model) : 0.3473 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4727 (weeks-months) Biowin4 (Primary Survey Model) : 3.2658 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5663 Biowin6 (MITI Non-Linear Model): 0.3284 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1870 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): 0.00797 Pa (5.98E-005 mm Hg) Log Koa (Koawin est ): 12.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000376 Octanol/air (Koa) model: 0.465 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0134 Mackay model : 0.0292 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.8412 E-12 cm3/molecule-sec Half-Life = 12.715 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): 0.0213 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.16 Log Koc: 1.807 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 = 0.500 (BCF = 3.162) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 4.06E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.075E+008 hours (8.645E+006 days) Half-Life from Model Lake : 2.263E+009 hours (9.431E+007 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 5.36e-005 305 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight