Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
(3aR,5aS,6E,8R,9S,9aS,9bS)-6-{[(2S)-3-(2-Furylmethoxy)-2-hydroxypropoxy]imino}-8,9-dihydroxy-2-(2-methyl-2-propanyl)decahydro-1H-benzo[e]isoindole-1,3(2H)-dione
O=C1N(C(=O)[C@H]3[C@@H]1[C@H]4[C@H](O)[C@H](O)C/C(=N\OC[C@@H](O)COCc2occc2)[C@H]4CC3)C(C)(C)C
InChI=1S/C24H34N2O8/c1-24(2,3)26-22(30)16-7-6-15-17(9-18(28)21(29)19(15)20(16)23(26)31)25-34-11-13(27)10-32-12-14-5-4-8-33-14/h4-5,8,13,15-16,18-21,27-29H,6-7,9-12H2,1-3H3/b25-17+/t13-,15+,16+,18+,19-,20+,21+/m0/s1
JRWHGOIVBIXHMI-NTYMJPJSSA-N
CSID:7827229, http://www.chemspider.com/Chemical-Structure.7827229.html (accessed 06:08, Jun 13, 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) = -0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.12 (Adapted Stein & Brown method) Melting Pt (deg C): 298.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-020 (Modified Grain method) Subcooled liquid VP: 1.21E-017 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): 71.75 log Kow used: -0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1933.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.566E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.20 (KowWin est) Log Kaw used: -16.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.606 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4646 Biowin2 (Non-Linear Model) : 0.0037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4008 (weeks-months) Biowin4 (Primary Survey Model) : 3.3825 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0068 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1267 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): 1.61E-015 Pa (1.21E-017 mm Hg) Log Koa (Koawin est ): 16.606 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+009 Octanol/air (Koa) model: 9.91E+003 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 = 191.5851 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.670 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1348 Log Koc: 3.130 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 = 0.500 (BCF = 3.162) log Kow used: -0.20 (estimated) Volatilization from Water: Henry LC: 3.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.353E+015 hours (1.397E+014 days) Half-Life from Model Lake : 3.658E+016 hours (1.524E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0875 1.34 1000 Water 51.9 900 1000 Soil 47.9 1.8e+003 1000 Sediment 0.1 8.1e+003 0 Persistence Time: 639 hr
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