Try beta.chemspider
- 2 of 2 defined stereocentres
(5R,7S)-5-(3,4-Dichlorophenyl)-7-(2-furyl)-1,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine
c1cc(oc1)[C@@H]2C[C@@H](N=C3N2NC=N3)c4ccc(c(c4)Cl)Cl
InChI=1S/C15H12Cl2N4O/c16-10-4-3-9(6-11(10)17)12-7-13(14-2-1-5-22-14)21-15(20-12)18-8-19-21/h1-6,8,12-13H,7H2,(H,18,19,20)/t12-,13+/m1/s1
WWHJTHRTEUEZHH-OLZOCXBDSA-N
CSID:4548619, http://www.chemspider.com/Chemical-Structure.4548619.html (accessed 21:38, Jun 15, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.08 (Adapted Stein & Brown method) Melting Pt (deg C): 214.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-010 (Modified Grain method) Subcooled liquid VP: 2.04E-008 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): 1.428 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.992E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -10.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2231 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0452 (months ) Biowin4 (Primary Survey Model) : 3.0335 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5837 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5554 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): 2.72E-006 Pa (2.04E-008 mm Hg) Log Koa (Koawin est ): 15.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 300 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.5728 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.933E+005 Log Koc: 5.951 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 = 2.660 (BCF = 456.9) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 4.59E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.335E+009 hours (9.731E+007 days) Half-Life from Model Lake : 2.548E+010 hours (1.062E+009 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.000128 1.3 1000 Water 7.97 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.67 1.3e+004 0 Persistence Time: 3.02e+003 hr
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