Try beta.chemspider
7-(2,4-Dichlorobenzyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]furo[2,3-d]pyrimidine-2,4-diamine
c1cc(c(cc1Cl)Cl)CN2CCc3c(oc4c3c(nc(n4)N)N)C2
InChI=1S/C16H15Cl2N5O/c17-9-2-1-8(11(18)5-9)6-23-4-3-10-12(7-23)24-15-13(10)14(19)21-16(20)22-15/h1-2,5H,3-4,6-7H2,(H4,19,20,21,22)
GUXRAMSKYHJDIN-UHFFFAOYSA-N
CSID:402857, http://www.chemspider.com/Chemical-Structure.402857.html (accessed 19:01, Jul 5, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.18 (Adapted Stein & Brown method) Melting Pt (deg C): 222.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.13E-011 (Modified Grain method) Subcooled liquid VP: 7.96E-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): 35.6 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.541 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.252E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -13.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4088 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3815 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4183 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8820 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1417 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): 1.06E-006 Pa (7.96E-009 mm Hg) Log Koa (Koawin est ): 16.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83 Octanol/air (Koa) model: 2.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.3808 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.984 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.54E+005 Log Koc: 5.405 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 = 2.151 (BCF = 141.7) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 1.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.499E+011 hours (3.125E+010 days) Half-Life from Model Lake : 8.181E+012 hours (3.409E+011 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 4.27e-007 0.866 1000 Water 4.43 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.841 3.89e+004 0 Persistence Time: 7.83e+003 hr
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