Try beta.chemspider
4-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-2,6-bis(2-methyl-2-propanyl)phenol
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CN2CCc3cc(c(cc3C2)OC)OC
InChI=1S/C26H37NO3/c1-25(2,3)20-11-17(12-21(24(20)28)26(4,5)6)15-27-10-9-18-13-22(29-7)23(30-8)14-19(18)16-27/h11-14,28H,9-10,15-16H2,1-8H3
CJWHRNUIRJNTLC-UHFFFAOYSA-N
CSID:1151771, http://www.chemspider.com/Chemical-Structure.1151771.html (accessed 08:08, Jun 8, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.80 (Adapted Stein & Brown method) Melting Pt (deg C): 207.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.43E-011 (Modified Grain method) Subcooled liquid VP: 7.22E-009 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): 1.119 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.080E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -10.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4128 Biowin2 (Non-Linear Model) : 0.0743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4759 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7844 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1185 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7452 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): 9.63E-007 Pa (7.22E-009 mm Hg) Log Koa (Koawin est ): 16.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12 Octanol/air (Koa) model: 1.35E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.5098 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.364E+006 Log Koc: 6.374 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 = 3.316 (BCF = 2071) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 2.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.227E+009 hours (1.761E+008 days) Half-Life from Model Lake : 4.611E+010 hours (1.921E+009 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 5.23e-005 1.51 1000 Water 1.46 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 34.4 3.89e+004 0 Persistence Time: 1.22e+004 hr
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