Try beta.chemspider
4-(7,7,10,10-Tetramethyl-5-propyl-7,8,9,10-tetrahydro-5H-benzo[b]naphtho[2,3-e][1,4]diazepin-12-yl)benzoic acid
O=C(O)c5ccc(C/3=N/c1c(cccc1)N(c2cc4c(cc2\3)C(C)(C)CCC4(C)C)CCC)cc5
InChI=1S/C31H34N2O2/c1-6-17-33-26-10-8-7-9-25(26)32-28(20-11-13-21(14-12-20)29(34)35)22-18-23-24(19-27(22)33)31(4,5)16-15-30(23,2)3/h7-14,18-19H,6,15-17H2,1-5H3,(H,34,35)
QGNIEQLYJAHKHG-UHFFFAOYSA-N
CSID:8225768, http://www.chemspider.com/Chemical-Structure.8225768.html (accessed 18:47, 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) = 9.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.95 (Adapted Stein & Brown method) Melting Pt (deg C): 257.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-013 (Modified Grain method) Subcooled liquid VP: 8.86E-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): 1.367e-005 log Kow used: 9.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4001e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.29 (KowWin est) Log Kaw used: -8.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1291 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5768 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5874 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0302 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1381 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): 1.18E-008 Pa (8.86E-011 mm Hg) Log Koa (Koawin est ): 17.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 254 Octanol/air (Koa) model: 4.9E+004 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 = 223.4117 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs 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 : 2.93E+006 Log Koc: 6.467 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 = 0.500 (BCF = 3.162) log Kow used: 9.29 (estimated) Volatilization from Water: Henry LC: 2.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.292E+006 hours (2.205E+005 days) Half-Life from Model Lake : 5.773E+007 hours (2.405E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00461 1.1 1000 Water 0.742 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.3 3.89e+004 0 Persistence Time: 1.08e+004 hr
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