Try beta.chemspider
5-Isopropyl-2-(2-methyl-2-propanyl)-1H-indole-3-carbaldehyde
CC(C)c1ccc2c(c1)c(c([nH]2)C(C)(C)C)C=O
InChI=1S/C16H21NO/c1-10(2)11-6-7-14-12(8-11)13(9-18)15(17-14)16(3,4)5/h6-10,17H,1-5H3
ZITTZZPRNHYPIN-UHFFFAOYSA-N
CSID:2784960, http://www.chemspider.com/Chemical-Structure.2784960.html (accessed 13:45, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.93 (Adapted Stein & Brown method) Melting Pt (deg C): 127.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-006 (Modified Grain method) Subcooled liquid VP: 3.75E-005 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): 1.055 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4923 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-008 atm-m3/mole Group Method: 6.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.077E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -6.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7871 Biowin2 (Non-Linear Model) : 0.9963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3967 (weeks-months) Biowin4 (Primary Survey Model) : 3.4713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4841 Biowin6 (MITI Non-Linear Model): 0.3459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1411 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): 0.005 Pa (3.75E-005 mm Hg) Log Koa (Koawin est ): 11.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0006 Octanol/air (Koa) model: 0.0746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0212 Mackay model : 0.0458 Octanol/air (Koa) model: 0.857 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.5447 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7224 Log Koc: 3.859 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 = 3.256 (BCF = 1802) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 6.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.355E+004 hours (564.7 days) Half-Life from Model Lake : 1.48E+005 hours (6166 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.0373 1.33 1000 Water 10.2 900 1000 Soil 58.3 1.8e+003 1000 Sediment 31.5 8.1e+003 0 Persistence Time: 1.57e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight