6a,7,10-Trimethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]indolizin-2-ol
CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5CCC(C6)O)C)C
InChI=1S/C26H41NO/c1-15-4-9-23-16(2)25-24(27(23)14-15)13-22-21-7-5-17-12-18(28)6-8-19(17)20(21)10-11-26(22,25)3/h5,15-16,18-25,28H,4,6-14H2,1-3H3
MLITZSHUEYMVRJ-UHFFFAOYSA-N
CSID:514528, http://www.chemspider.com/Chemical-Structure.514528.html (accessed 11:31, Apr 18, 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) = 6.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.12 (Adapted Stein & Brown method) Melting Pt (deg C): 189.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-011 (Modified Grain method) Subcooled liquid VP: 4.91E-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): 0.05884 log Kow used: 6.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034257 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.89E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.909E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (KowWin est) Log Kaw used: -6.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3345 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0445 (months ) Biowin4 (Primary Survey Model) : 2.9823 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0439 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5581 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): 6.55E-007 Pa (4.91E-009 mm Hg) Log Koa (Koawin est ): 13.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58 Octanol/air (Koa) model: 5.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.5861 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.739 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.57E+005 Log Koc: 5.196 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 = 4.552 (BCF = 3.568e+004) log Kow used: 6.82 (estimated) Volatilization from Water: Henry LC: 6.89E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.664E+005 hours (6935 days) Half-Life from Model Lake : 1.816E+006 hours (7.566E+004 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.97 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 0.00463 0.446 1000 Water 1.67 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight