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Benzo[ghi]cyclopenta[cd]perylene
c1cc2ccc3ccc4cc5c6c(ccc7c6c4c3c2c7c1)C=C5
InChI=1S/C24H12/c1-2-13-4-5-15-7-9-17-12-16-8-6-14-10-11-19-18(3-1)21(13)22(15)23(17)24(19)20(14)16/h1-12H
MUDPUADNICLBBZ-UHFFFAOYSA-N
CSID:19891104, http://www.chemspider.com/Chemical-Structure.19891104.html (accessed 06:09, Jun 18, 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) = 7.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.31 (Adapted Stein & Brown method) Melting Pt (deg C): 219.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.34E-011 (Modified Grain method) Subcooled liquid VP: 1.12E-008 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): 0.0004005 log Kow used: 7.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.444e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-008 atm-m3/mole Group Method: 9.74E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.217E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.46 (KowWin est) Log Kaw used: -6.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0527 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7361 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7121 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0869 Biowin6 (MITI Non-Linear Model): 0.0075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2653 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.1981 BioHC Half-Life (days) : 1577.9042 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.49E-006 Pa (1.12E-008 mm Hg) Log Koa (Koawin est ): 13.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01 Octanol/air (Koa) model: 12.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.5947 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.276 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.918E+006 Log Koc: 6.950 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 = 4.174 (BCF = 1.493e+004) log Kow used: 7.46 (estimated) Volatilization from Water: Henry LC: 9.74E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.042E+006 hours (4.341E+004 days) Half-Life from Model Lake : 1.137E+007 hours (4.735E+005 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0032 0.764 1000 Water 0.773 4.32e+003 1000 Soil 40.4 8.64e+003 1000 Sediment 58.8 3.89e+004 0 Persistence Time: 1.08e+004 hr
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