Try beta.chemspider
- 7 of 8 defined stereocentres
(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(Diethylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydro-1-naphthalenyl 2-methylbutanoate
O=C(N(CC)CC)C[C@H](O)C[C@H](O)CC[C@H]2[C@H](/C=C\C1=C\[C@@H](C[C@H](OC(=O)C(C)CC)[C@@H]12)C)C
InChI=1S/C28H47NO5/c1-7-19(5)28(33)34-25-15-18(4)14-21-11-10-20(6)24(27(21)25)13-12-22(30)16-23(31)17-26(32)29(8-2)9-3/h10-11,14,18-20,22-25,27,30-31H,7-9,12-13,15-17H2,1-6H3/t18-,19?,20-,22+,23+,24-,25-,27-/m0/s1
QNXQRJMIUZOVPV-ZZFQOMFJSA-N
CSID:8023619, http://www.chemspider.com/Chemical-Structure.8023619.html (accessed 10:36, Jun 16, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.73 (Adapted Stein & Brown method) Melting Pt (deg C): 244.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-015 (Modified Grain method) Subcooled liquid VP: 4.03E-013 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): 0.02137 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.52981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.971E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -12.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2219 Biowin2 (Non-Linear Model) : 0.9947 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5495 (weeks-months) Biowin4 (Primary Survey Model) : 3.8518 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3805 Biowin6 (MITI Non-Linear Model): 0.0315 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2308 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): 5.37E-011 Pa (4.03E-013 mm Hg) Log Koa (Koawin est ): 17.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E+004 Octanol/air (Koa) model: 1.41E+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 = 281.2026 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.386 Min Ozone Reaction: OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.502 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 : 6004 Log Koc: 3.778 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.534E-003 L/mol-sec Kb Half-Life at pH 8: 14.322 years Kb Half-Life at pH 7: 143.216 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.509 (BCF = 3226) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 1.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+011 hours (4.232E+009 days) Half-Life from Model Lake : 1.108E+012 hours (4.616E+010 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.00531 0.211 1000 Water 7.46 900 1000 Soil 47.5 1.8e+003 1000 Sediment 45 8.1e+003 0 Persistence Time: 1.86e+003 hr
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