Try beta.chemspider
2-Isopropylaniline
CC(C)c1ccccc1N
InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
YKOLZVXSPGIIBJ-UHFFFAOYSA-N
CSID:12042, http://www.chemspider.com/Chemical-Structure.12042.html (accessed 16:22, May 21, 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) = 2.53 Log Kow (Exper. database match) = 2.12 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.83 (Adapted Stein & Brown method) Melting Pt (deg C): 23.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods) BP (exp database): 221 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1356 log Kow used: 2.12 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1150 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-006 atm-m3/mole Group Method: 4.99E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.640E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.12 (exp database) Log Kaw used: -3.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5041 Biowin2 (Non-Linear Model) : 0.4400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6906 (weeks-months) Biowin4 (Primary Survey Model) : 3.4758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1761 Biowin6 (MITI Non-Linear Model): 0.1392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0640 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): 15.5 Pa (0.116 mm Hg) Log Koa (Koawin est ): 5.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-007 Octanol/air (Koa) model: 2.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-006 Mackay model : 1.55E-005 Octanol/air (Koa) model: 1.71E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.8134 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.974 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 225.8 Log Koc: 2.354 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 = 0.932 (BCF = 8.559) log Kow used: 2.12 (expkow database) Volatilization from Water: Henry LC: 4.99E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 137.6 hours (5.734 days) Half-Life from Model Lake : 1599 hours (66.62 days) Removal In Wastewater Treatment: Total removal: 2.65 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.27 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.125 1.95 1000 Water 28.9 900 1000 Soil 70.9 1.8e+003 1000 Sediment 0.13 8.1e+003 0 Persistence Time: 805 hr
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