Try beta.chemspider
1,2,3,4,6-Pentachloronaphthalene
c1cc2c(cc1Cl)c(c(c(c2Cl)Cl)Cl)Cl
InChI=1S/C10H3Cl5/c11-4-1-2-5-6(3-4)8(13)10(15)9(14)7(5)12/h1-3H
BAOLNVSMVTYGDA-UHFFFAOYSA-N
CSID:102722, http://www.chemspider.com/Chemical-Structure.102722.html (accessed 01:26, Jun 4, 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) = 6.39 Log Kow (Exper. database match) = 7.00 Exper. Ref: Lei,YD et al. (2000) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.87 (Adapted Stein & Brown method) Melting Pt (deg C): 118.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-005 (Modified Grain method) VP (exp database): 1.10E-06 mm Hg at 25 deg C Subcooled liquid VP: 9.26E-006 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01285 log Kow used: 7.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031668 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-004 atm-m3/mole Group Method: 1.65E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.583E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (exp database) Log Kaw used: -2.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.320 Log Koa (experimental database): 8.920 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3076 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5023 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5876 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1260 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4616 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): 0.00123 Pa (9.26E-006 mm Hg) Log Koa (Exp database): 8.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00243 Octanol/air (Koa) model: 0.000204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0807 Mackay model : 0.163 Octanol/air (Koa) model: 0.0161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4130 E-12 cm3/molecule-sec Half-Life = 25.901 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.27E+004 Log Koc: 4.356 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 = 5.310 (BCF = 2.042e+005) log Kow used: 7.00 (expkow database) Volatilization from Water: Henry LC: 0.000165 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.919 hours Half-Life from Model Lake : 231.7 hours (9.655 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.284 622 1000 Water 0.839 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.3 3.89e+004 0 Persistence Time: 1.04e+004 hr
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