- 2 of 2 defined stereocentres
(6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl 4-(4-morpholinyl)butanoate
CCCCCc1cc2c(c(c1)OC(=O)CCCN3CCOCC3)[C@@H]4C=C(CC[C@H]4C(O2)(C)C)C
InChI=1S/C29H43NO4/c1-5-6-7-9-22-19-25(33-27(31)10-8-13-30-14-16-32-17-15-30)28-23-18-21(2)11-12-24(23)29(3,4)34-26(28)20-22/h18-20,23-24H,5-17H2,1-4H3/t23-,24-/m1/s1
HAQNKTBQOIAWDB-DNQXCXABSA-N
CSID:4955601, http://www.chemspider.com/Chemical-Structure.4955601.html (accessed 14:00, Sep 27, 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) = 7.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.22 (Adapted Stein & Brown method) Melting Pt (deg C): 225.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-011 (Modified Grain method) Subcooled liquid VP: 5.26E-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): 0.004698 log Kow used: 7.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.867E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.48 (KowWin est) Log Kaw used: -8.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3113 Biowin2 (Non-Linear Model) : 0.1531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9164 (months ) Biowin4 (Primary Survey Model) : 3.1570 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2242 Biowin6 (MITI Non-Linear Model): 0.0304 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1086 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): 7.01E-007 Pa (5.26E-009 mm Hg) Log Koa (Koawin est ): 15.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.28 Octanol/air (Koa) model: 1.07E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 328.0881 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.473 Min 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.474E+005 Log Koc: 5.738 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.212E-001 L/mol-sec Kb Half-Life at pH 8: 12.915 days Kb Half-Life at pH 7: 129.146 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.658 (BCF = 454.6) log Kow used: 7.48 (estimated) Volatilization from Water: Henry LC: 1.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.508E+006 hours (3.128E+005 days) Half-Life from Model Lake : 8.191E+007 hours (3.413E+006 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00343 0.352 1000 Water 1.44 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 68 1.3e+004 0 Persistence Time: 4.7e+003 hr
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