Try beta.chemspider
6-(3-Fluorophenyl)-7-(4-methoxyphenyl)-7,11-dihydro-6H-chromeno[4,3-d]tetrazolo[1,5-a]pyrimidine
COc1ccc(cc1)C2C3=C(c4ccccc4OC3c5cccc(c5)F)Nc6n2nnn6
InChI=1S/C24H18FN5O2/c1-31-17-11-9-14(10-12-17)22-20-21(26-24-27-28-29-30(22)24)18-7-2-3-8-19(18)32-23(20)15-5-4-6-16(25)13-15/h2-13,22-23H,1H3,(H,26,27,29)
VZOAMXLZTNMWGL-UHFFFAOYSA-N
CSID:18460706, http://www.chemspider.com/Chemical-Structure.18460706.html (accessed 18:26, Jul 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.89 (Adapted Stein & Brown method) Melting Pt (deg C): 241.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-012 (Modified Grain method) Subcooled liquid VP: 7.2E-010 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): 0.258 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.096034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.128E-012 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) : -0.2359 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5965 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2298 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2443 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): 9.6E-008 Pa (7.2E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.2 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.4289 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.658 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.266E+006 Log Koc: 6.797 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 = 2.820 (BCF = 660) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 7.13E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.698E+008 hours (7.075E+006 days) Half-Life from Model Lake : 1.852E+009 hours (7.719E+007 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 0.0118 3.31 1000 Water 4.3 4.32e+003 1000 Soil 87.9 8.64e+003 1000 Sediment 7.75 3.89e+004 0 Persistence Time: 6.7e+003 hr
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