Try beta.chemspider
3,5,7,10-Tetrahydroxy-1,1,9-trimethyl-2H-benzo[cd]pyrene-2,6(1H)-dione
Cc1cc(c2c3c1c(cc4c3-c5c(c(cc(c5C(=O)C4(C)C)O)O)C2=O)O)O
InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3
ABLACSIRCKEUOB-UHFFFAOYSA-N
CSID:4445287, http://www.chemspider.com/Chemical-Structure.4445287.html (accessed 14:02, Apr 23, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.57 (Adapted Stein & Brown method) Melting Pt (deg C): 259.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-016 (Modified Grain method) Subcooled liquid VP: 1.52E-013 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): 0.03005 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8087 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.924E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9584 Biowin2 (Non-Linear Model) : 0.3639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3624 (weeks-months) Biowin4 (Primary Survey Model) : 3.2854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3113 Biowin6 (MITI Non-Linear Model): 0.0385 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7023 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): 2.03E-011 Pa (1.52E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.5421 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.111 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3063 Log Koc: 3.486 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 = 2.623 (BCF = 420.2) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 6.92E-015 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.643E+011 hours (6.845E+009 days) Half-Life from Model Lake : 1.792E+012 hours (7.467E+010 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.0228 0.964 1000 Water 7.8 900 1000 Soil 50.3 1.8e+003 1000 Sediment 41.9 8.1e+003 0 Persistence Time: 1.84e+003 hr
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