- 4 of 4 defined stereocentres
(4S,7S,10R,13S)-4-(Hydroxymethyl)-7,10-diisopropyl-8,10,13-trimethyl-13-vinyl-1,3,4,5,7,8,10,11,12,13-decahydro-6H-benzo[g][1,4]diazonino[7,6,5-cd]indol-6-one
CC(C)[C@H]1C(=O)N[C@@H](Cc2c[nH]c3c2c(cc4c3[C@](CC[C@]4(C)C(C)C)(C)C=C)N1C)CO
InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/t19-,25-,27+,28+/m0/s1
PEYTUVXFLCCGCC-FENHPFPBSA-N
CSID:157177, http://www.chemspider.com/Chemical-Structure.157177.html (accessed 05:49, Mar 29, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.93 (Adapted Stein & Brown method) Melting Pt (deg C): 276.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-017 (Modified Grain method) Subcooled liquid VP: 9.94E-015 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): 0.0001803 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.505E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -14.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.755 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3830 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5529 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2988 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8994 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): 1.33E-012 Pa (9.94E-015 mm Hg) Log Koa (Koawin est ): 21.755 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E+006 Octanol/air (Koa) model: 1.4E+009 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 = 280.8338 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.422 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1.415E+006 Log Koc: 6.151 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 = 3.877 (BCF = 7525) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 2.65E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.695E+013 hours (1.956E+012 days) Half-Life from Model Lake : 5.122E+014 hours (2.134E+013 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00208 0.909 1000 Water 0.805 4.32e+003 1000 Soil 47.5 8.64e+003 1000 Sediment 51.7 3.89e+004 0 Persistence Time: 1.2e+004 hr
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