- 2 of 4 defined stereocentres
(3R,6S)-Heptacyclo[10.10.2.1~3,6~.0~2,7~.0~8,24~.0~13,18~.0~19,23~]pentacosa-1(23),8(24),9,11,13,15,17,19,21-nonaene
c3c6c2c4c(c1c(cccc1)c2cc3)cccc4C7[C@@H]5CC[C@@H](C5)C67
InChI=1S/C25H20/c1-2-6-17-16(5-1)18-7-3-9-20-22-14-11-12-15(13-14)23(22)21-10-4-8-19(17)25(21)24(18)20/h1-10,14-15,22-23H,11-13H2/t14-,15+,22?,23?
VFDUOYVPEDRGMT-CBKSTNSXSA-N
CSID:9133407, http://www.chemspider.com/Chemical-Structure.9133407.html (accessed 10:47, Apr 19, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.84 (Adapted Stein & Brown method) Melting Pt (deg C): 199.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-009 (Modified Grain method) Subcooled liquid VP: 8.35E-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): 0.000172 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3347e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-006 atm-m3/mole Group Method: 2.87E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.942E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -4.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0470 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5420 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5461 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0944 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5621 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 5.1466 BioHC Half-Life (days) : 140163.7969 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.11E-005 Pa (8.35E-008 mm Hg) Log Koa (Koawin est ): 11.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.269 Octanol/air (Koa) model: 0.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.0773 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.679E+007 Log Koc: 7.225 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 = 3.775 (BCF = 5952) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 2.87E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.652E+004 hours (1522 days) Half-Life from Model Lake : 3.985E+005 hours (1.661E+004 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00644 1.6 1000 Water 0.752 4.32e+003 1000 Soil 40.6 8.64e+003 1000 Sediment 58.6 3.89e+004 0 Persistence Time: 1.09e+004 hr
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