Try beta.chemspider
{1-[(4-Isopropylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl}(3-nitrophenyl)methanone
CC(C)c1ccc(cc1)OCC2c3cc(c(cc3CCN2C(=O)c4cccc(c4)[N+](=O)[O-])OC)OC
InChI=1S/C28H30N2O6/c1-18(2)19-8-10-23(11-9-19)36-17-25-24-16-27(35-4)26(34-3)15-20(24)12-13-29(25)28(31)21-6-5-7-22(14-21)30(32)33/h5-11,14-16,18,25H,12-13,17H2,1-4H3
KYRWDKDGRXUHQQ-UHFFFAOYSA-N
CSID:3815460, http://www.chemspider.com/Chemical-Structure.3815460.html (accessed 00:58, Jul 5, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.37 (Adapted Stein & Brown method) Melting Pt (deg C): 265.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-014 (Modified Grain method) Subcooled liquid VP: 3.3E-011 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): 0.00745 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.576E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -14.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9242 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5672 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1448 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9485 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): 4.4E-009 Pa (3.3E-011 mm Hg) Log Koa (Koawin est ): 20.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 682 Octanol/air (Koa) model: 2.62E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.3602 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.913E+006 Log Koc: 6.464 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 = 3.496 (BCF = 3130) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 6.47E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.004E+013 hours (8.351E+011 days) Half-Life from Model Lake : 2.186E+014 hours (9.11E+012 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 4e-006 1.82 1000 Water 2.06 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 25.8 3.89e+004 0 Persistence Time: 1.09e+004 hr
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