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1,3,3-Trimethyl-1,3-dihydro-2H-indol-2-one
CC1(c2ccccc2N(C1=O)C)C
InChI=1S/C11H13NO/c1-11(2)8-6-4-5-7-9(8)12(3)10(11)13/h4-7H,1-3H3
RFJITKCIMOLCNP-UHFFFAOYSA-N
CSID:27868, http://www.chemspider.com/Chemical-Structure.27868.html (accessed 01:24, Aug 3, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.18 (Adapted Stein & Brown method) Melting Pt (deg C): 94.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000266 (Modified Grain method) Subcooled liquid VP: 0.00126 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): 1891 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1770.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.243E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -5.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.8159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5456 (weeks-months) Biowin4 (Primary Survey Model) : 3.6469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4192 Biowin6 (MITI Non-Linear Model): 0.3297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6865 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): 0.168 Pa (0.00126 mm Hg) Log Koa (Koawin est ): 7.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-005 Octanol/air (Koa) model: 4.04E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000645 Mackay model : 0.00143 Octanol/air (Koa) model: 0.000323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.5141 E-12 cm3/molecule-sec Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 134 Log Koc: 2.127 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 = 0.641 (BCF = 4.376) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 8.17E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9488 hours (395.3 days) Half-Life from Model Lake : 1.036E+005 hours (4317 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 0.441 15.5 1000 Water 32.3 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.0962 8.1e+003 0 Persistence Time: 933 hr
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