Try beta.chemspider
1-(6'-Aminospiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethanone
CC(=O)N1CC2(CC2)c3c1cc(cc3)N
InChI=1S/C12H14N2O/c1-8(15)14-7-12(4-5-12)10-3-2-9(13)6-11(10)14/h2-3,6H,4-5,7,13H2,1H3
ZWPDDGOGZRNKKC-UHFFFAOYSA-N
CSID:19768823, http://www.chemspider.com/Chemical-Structure.19768823.html (accessed 01:46, Apr 26, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.47 (Adapted Stein & Brown method) Melting Pt (deg C): 128.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-005 (Modified Grain method) Subcooled liquid VP: 0.000109 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): 3998 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1719 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.723E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -9.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4437 Biowin2 (Non-Linear Model) : 0.3095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3509 (weeks-months) Biowin4 (Primary Survey Model) : 3.4995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2312 Biowin6 (MITI Non-Linear Model): 0.1029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0697 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): 0.0145 Pa (0.000109 mm Hg) Log Koa (Koawin est ): 10.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000206 Octanol/air (Koa) model: 0.00564 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0074 Mackay model : 0.0162 Octanol/air (Koa) model: 0.311 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.1730 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0118 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 499.2 Log Koc: 2.698 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 = 0.227 (BCF = 1.685) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 1.69E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.927E+007 hours (2.053E+006 days) Half-Life from Model Lake : 5.375E+008 hours (2.24E+007 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.000212 1.26 1000 Water 38.1 900 1000 Soil 61.8 1.8e+003 1000 Sediment 0.0846 8.1e+003 0 Persistence Time: 1.1e+003 hr
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