Try beta.chemspider
2-Amino-3,4-dihydro-1(2H)-isoquinolinone
c1ccc2c(c1)CCN(C2=O)N
InChI=1S/C9H10N2O/c10-11-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5-6,10H2
GSQUVIBWTKWASE-UHFFFAOYSA-N
CSID:165863, http://www.chemspider.com/Chemical-Structure.165863.html (accessed 14:49, Apr 25, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.20 (Adapted Stein & Brown method) Melting Pt (deg C): 113.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.48E-005 (Modified Grain method) Subcooled liquid VP: 0.000408 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): 1.981e+004 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.2323e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.903E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -9.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7250 Biowin2 (Non-Linear Model) : 0.7829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7659 (weeks ) Biowin4 (Primary Survey Model) : 3.5452 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1465 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2126 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): 0.0544 Pa (0.000408 mm Hg) Log Koa (Koawin est ): 10.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51E-005 Octanol/air (Koa) model: 0.00254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00199 Mackay model : 0.00439 Octanol/air (Koa) model: 0.169 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2757 E-12 cm3/molecule-sec Half-Life = 0.423 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.078 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 238.1 Log Koc: 2.377 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 9.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.547E+007 hours (3.145E+006 days) Half-Life from Model Lake : 8.233E+008 hours (3.43E+007 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 10.2 1000 Water 36.9 360 1000 Soil 63 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 593 hr
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