Try beta.chemspider
- 7 of 7 defined stereocentres
(3aR,5aS,8R,9S,9aS,9bS)-8,9-Dihydroxy-6-[(4-pentyn-1-yloxy)imino]-2-[(1S)-1-phenylethyl]decahydro-1H-benzo[e]isoindole-1,3(2H)-dione
C[C@@H](c1ccccc1)N2C(=O)[C@@H]3CC[C@H]4[C@@H]([C@@H]3C2=O)[C@@H]([C@@H](CC4=NOCCCC#C)O)O
InChI=1S/C25H30N2O5/c1-3-4-8-13-32-26-19-14-20(28)23(29)21-17(19)11-12-18-22(21)25(31)27(24(18)30)15(2)16-9-6-5-7-10-16/h1,5-7,9-10,15,17-18,20-23,28-29H,4,8,11-14H2,2H3/t15-,17+,18+,20+,21-,22+,23+/m0/s1
PCGFASDDDLYJAC-WUDLKTFHSA-N
CSID:5068615, http://www.chemspider.com/Chemical-Structure.5068615.html (accessed 22:15, Jun 15, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.58 (Adapted Stein & Brown method) Melting Pt (deg C): 285.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84E-019 (Modified Grain method) Subcooled liquid VP: 5.24E-016 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): 34.7 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9732 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 : 1.11E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.137E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -14.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9843 Biowin2 (Non-Linear Model) : 0.6935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5720 (weeks-months) Biowin4 (Primary Survey Model) : 3.4788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0436 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7508 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): 6.99E-014 Pa (5.24E-016 mm Hg) Log Koa (Koawin est ): 16.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+007 Octanol/air (Koa) model: 5.41E+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 = 89.6382 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.432 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 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 : 1.132E+004 Log Koc: 4.054 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 = 0.837 (BCF = 6.878) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 1.11E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.105E+013 hours (4.602E+011 days) Half-Life from Model Lake : 1.205E+014 hours (5.021E+012 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.128 2.86 1000 Water 28.9 900 1000 Soil 70.9 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 903 hr
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