Try beta.chemspider
3'-(5-Bromo-2-furyl)-6'H-spiro[cyclopentane-1,5'-[1,2,4]triazolo[3,4-a]isoquinoline]
c1ccc-2c(c1)CC3(CCCC3)n4c2nnc4c5ccc(o5)Br
InChI=1S/C18H16BrN3O/c19-15-8-7-14(23-15)17-21-20-16-13-6-2-1-5-12(13)11-18(22(16)17)9-3-4-10-18/h1-2,5-8H,3-4,9-11H2
HIELYQCVXPTFRN-UHFFFAOYSA-N
CSID:899463, http://www.chemspider.com/Chemical-Structure.899463.html (accessed 04:48, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.90 (Adapted Stein & Brown method) Melting Pt (deg C): 196.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-009 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 0.004459 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.365E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -5.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3317 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9580 (months ) Biowin4 (Primary Survey Model) : 2.9381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0824 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6726 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): 2.64E-005 Pa (1.98E-007 mm Hg) Log Koa (Koawin est ): 11.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.114 Octanol/air (Koa) model: 0.0664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.804 Mackay model : 0.901 Octanol/air (Koa) model: 0.842 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1589 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.117E+006 Log Koc: 6.615 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 = 3.727 (BCF = 5332) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 5.09E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.214E+004 hours (922.3 days) Half-Life from Model Lake : 2.416E+005 hours (1.007E+004 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.0734 8.8 1000 Water 3.72 1.44e+003 1000 Soil 46.2 2.88e+003 1000 Sediment 50 1.3e+004 0 Persistence Time: 3.73e+003 hr
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