- 8 of 8 defined stereocentres
(2R,3S,3aR,9S,10aR,12aR,12bS)-3-[(1S)-1-Aminoethyl]-9-(dimethylamino)-3a,10,10,12b-tetramethyl-1,2,3,3a,4,7,8,9,10,10a,11,12,12a,12b-tetradecahydrobenzo[4,5]cyclohepta[1,2-e]inden-2-ol
C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)N
InChI=1S/C26H44N2O/c1-16(27)23-21(29)15-26(5)20-10-9-19-17(14-18(20)12-13-25(23,26)4)8-11-22(28(6)7)24(19,2)3/h12,14,16,19-23,29H,8-11,13,15,27H2,1-7H3/t16-,19+,20+,21+,22-,23-,25+,26-/m0/s1
AJPLABZESIJHMG-OTKPAKDNSA-N
CSID:146133, http://www.chemspider.com/Chemical-Structure.146133.html (accessed 11:39, Oct 2, 2023)
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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.30 (Adapted Stein & Brown method) Melting Pt (deg C): 194.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-011 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 2.44 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 226.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.161E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -9.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1123 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6070 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6941 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0222 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3241 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): 3.47E-007 Pa (2.6E-009 mm Hg) Log Koa (Koawin est ): 14.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65 Octanol/air (Koa) model: 123 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 422.1895 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.241 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.609E+005 Log Koc: 5.749 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 = 2.999 (BCF = 997.9) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 3.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.805E+008 hours (1.585E+007 days) Half-Life from Model Lake : 4.151E+009 hours (1.73E+008 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.000217 0.0263 1000 Water 4.85 4.32e+003 1000 Soil 80.2 8.64e+003 1000 Sediment 15 3.89e+004 0 Persistence Time: 5.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight