Try beta.chemspider
4-[(6-Bromo-2-naphthyl)oxy]-2,7-dimethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
Cc1nc(c2c3c(sc2n1)CC(CC3)C)Oc4ccc5cc(ccc5c4)Br
InChI=1S/C22H19BrN2OS/c1-12-3-8-18-19(9-12)27-22-20(18)21(24-13(2)25-22)26-17-7-5-14-10-16(23)6-4-15(14)11-17/h4-7,10-12H,3,8-9H2,1-2H3
HZGWMHOAHJTQGP-UHFFFAOYSA-N
CSID:4024286, http://www.chemspider.com/Chemical-Structure.4024286.html (accessed 06:59, Jul 6, 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) = 7.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.66 (Adapted Stein & Brown method) Melting Pt (deg C): 223.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-011 (Modified Grain method) Subcooled liquid VP: 7.3E-009 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): 7.004e-005 log Kow used: 7.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018108 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.567E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.35 (KowWin est) Log Kaw used: -7.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6688 Biowin2 (Non-Linear Model) : 0.1794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8822 (months ) Biowin4 (Primary Survey Model) : 2.9989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1486 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3322 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): 9.73E-007 Pa (7.3E-009 mm Hg) Log Koa (Koawin est ): 14.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08 Octanol/air (Koa) model: 113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9986 E-12 cm3/molecule-sec Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.348 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.672E+005 Log Koc: 5.885 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 = 4.328 (BCF = 2.128e+004) log Kow used: 7.35 (estimated) Volatilization from Water: Henry LC: 1.19E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+006 hours (4.302E+004 days) Half-Life from Model Lake : 1.126E+007 hours (4.693E+005 days) Removal In Wastewater Treatment: Total removal: 93.95 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.17 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 0.0555 10.7 1000 Water 1.37 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 63.3 1.3e+004 0 Persistence Time: 5.18e+003 hr
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