Try beta.chemspider
4-(7,7,10,10-Tetramethyl-1-pentyl-4,5,7,8,9,10-hexahydro-1H-naphtho[2,3-g]indol-3-yl)benzoic acid
CCCCCN1C=C(C2=C1C3=CC4=C(C=C3CC2)C(CCC4(C)C)(C)C)C5=CC=C(C=C5)C(=O)O
InChI=1S/C32H39NO2/c1-6-7-8-17-33-20-26(21-9-11-22(12-10-21)30(34)35)24-14-13-23-18-27-28(19-25(23)29(24)33)32(4,5)16-15-31(27,2)3/h9-12,18-20H,6-8,13-17H2,1-5H3,(H,34,35)
ZEEMTNGTIPQMGA-UHFFFAOYSA-N
CSID:8655212, http://www.chemspider.com/Chemical-Structure.8655212.html (accessed 21:36, Apr 28, 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) = 10.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.35 (Adapted Stein & Brown method) Melting Pt (deg C): 260.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-013 (Modified Grain method) Subcooled liquid VP: 6.4E-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): 8.846e-007 log Kow used: 10.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0714e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.66 (KowWin est) Log Kaw used: -7.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4960 Biowin2 (Non-Linear Model) : 0.0942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0484 (months ) Biowin4 (Primary Survey Model) : 3.0715 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0837 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2845 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): 8.53E-009 Pa (6.4E-011 mm Hg) Log Koa (Koawin est ): 17.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 352 Octanol/air (Koa) model: 1.6E+005 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 = 478.9289 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.080 Min Ozone Reaction: OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.047 Min Reaction With Nitrate Radicals May Be Important! 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 : 3.107E+007 Log Koc: 7.492 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: 10.66 (estimated) Volatilization from Water: Henry LC: 1.72E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.377E+005 hours (3.074E+004 days) Half-Life from Model Lake : 8.048E+006 hours (3.353E+005 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00243 0.24 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
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