Try beta.chemspider
1,2,4,5,6,7-Hexahydro-3H-indazol-3-one
C1CCc2c(c(n[nH]2)O)C1
InChI=1S/C7H10N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H2,(H2,8,9,10)
UFNPJQRQWKZJNL-UHFFFAOYSA-N
CSID:712943, http://www.chemspider.com/Chemical-Structure.712943.html (accessed 11:55, Apr 24, 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) = 0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.80 (Adapted Stein & Brown method) Melting Pt (deg C): 122.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-005 (Modified Grain method) Subcooled liquid VP: 0.000375 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): 2.737e+004 log Kow used: 0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.650E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6818 Biowin2 (Non-Linear Model) : 0.7401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8938 (weeks ) Biowin4 (Primary Survey Model) : 3.6484 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0070 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3560 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): 0.05 Pa (0.000375 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00216 Mackay model : 0.00478 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.7237 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.327 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 191.1 Log Koc: 2.281 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: 0.58 (estimated) Volatilization from Water: Henry LC: 2.65E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.597E+006 hours (1.082E+005 days) Half-Life from Model Lake : 2.833E+007 hours (1.18E+006 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 0.00595 1.55 1000 Water 37.3 360 1000 Soil 62.6 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 581 hr
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