Try beta.chemspider
N-(2-Fluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine
c1ccc(c(c1)Nc2c3c4c(sc3ncn2)CCCCC4)F
InChI=1S/C17H16FN3S/c18-12-7-4-5-8-13(12)21-16-15-11-6-2-1-3-9-14(11)22-17(15)20-10-19-16/h4-5,7-8,10H,1-3,6,9H2,(H,19,20,21)
ZKWBGELFHUCGHT-UHFFFAOYSA-N
CSID:613648, http://www.chemspider.com/Chemical-Structure.613648.html (accessed 16:14, Jul 1, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.64 (Adapted Stein & Brown method) Melting Pt (deg C): 185.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 7.48E-007 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): 0.1533 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.196E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -8.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3361 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8150 (months ) Biowin4 (Primary Survey Model) : 3.1636 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3716 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5225 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): 9.97E-005 Pa (7.48E-007 mm Hg) Log Koa (Koawin est ): 14.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0301 Octanol/air (Koa) model: 60.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.521 Mackay model : 0.706 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.0043 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.346E+004 Log Koc: 4.638 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 = 3.650 (BCF = 4471) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 4.43E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.34E+007 hours (9.749E+005 days) Half-Life from Model Lake : 2.552E+008 hours (1.063E+007 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.00032 1 1000 Water 3.49 1.44e+003 1000 Soil 57.1 2.88e+003 1000 Sediment 39.4 1.3e+004 0 Persistence Time: 4.54e+003 hr
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