2-(Isopropylamino)-1-(4-nitrophenyl)ethanol
CC(C)NCC(c1ccc(cc1)[N+](=O)[O-])O
InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3
UAORFCGRZIGNCI-UHFFFAOYSA-N
CSID:6078, http://www.chemspider.com/Chemical-Structure.6078.html (accessed 15:44, Sep 23, 2023)
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) = 0.99 Log Kow (Exper. database match) = 1.28 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.60 (Adapted Stein & Brown method) Melting Pt (deg C): 118.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-006 (Modified Grain method) MP (exp database): 98 deg C Subcooled liquid VP: 6.11E-006 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): 1.094e+004 log Kow used: 1.28 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73584 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.210E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.28 (exp database) Log Kaw used: -10.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6483 Biowin2 (Non-Linear Model) : 0.3878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7184 (weeks-months) Biowin4 (Primary Survey Model) : 3.5885 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0745 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2844 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): 0.000815 Pa (6.11E-006 mm Hg) Log Koa (Koawin est ): 12.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00368 Octanol/air (Koa) model: 0.252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.228 Octanol/air (Koa) model: 0.953 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.1304 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.269 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 163.5 Log Koc: 2.213 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 = -0.364 (BCF = 0.4321) log Kow used: 1.28 (expkow database) Volatilization from Water: Henry LC: 4.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.935E+009 hours (8.065E+007 days) Half-Life from Model Lake : 2.111E+010 hours (8.798E+008 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 6.02e-006 2.54 1000 Water 36.8 900 1000 Soil 63.1 1.8e+003 1000 Sediment 0.0841 8.1e+003 0 Persistence Time: 1.12e+003 hr
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