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N-Cyclopropyl-2-(methylsulfanyl)-5H-chromeno[4,3-d]pyrimidin-5-amine
CSc1ncc2c(n1)-c3ccccc3OC2NC4CC4
InChI=1S/C15H15N3OS/c1-20-15-16-8-11-13(18-15)10-4-2-3-5-12(10)19-14(11)17-9-6-7-9/h2-5,8-9,14,17H,6-7H2,1H3
ZUJJUKJZOIGEEM-UHFFFAOYSA-N
CSID:346222, http://www.chemspider.com/Chemical-Structure.346222.html (accessed 00:05, Apr 28, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.19 (Adapted Stein & Brown method) Melting Pt (deg C): 178.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.88E-008 (Modified Grain method) Subcooled liquid VP: 1.9E-006 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): 24.65 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1320.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.434E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -9.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8974 Biowin2 (Non-Linear Model) : 0.9101 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5349 (weeks-months) Biowin4 (Primary Survey Model) : 3.5564 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1753 Biowin6 (MITI Non-Linear Model): 0.0308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4672 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): 0.000253 Pa (1.9E-006 mm Hg) Log Koa (Koawin est ): 12.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0118 Octanol/air (Koa) model: 0.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.3 Mackay model : 0.486 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.3213 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.393 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2020 Log Koc: 3.305 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 = 1.716 (BCF = 52.06) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.125E+007 hours (2.135E+006 days) Half-Life from Model Lake : 5.59E+008 hours (2.329E+007 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.000228 1.35 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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