Try beta.chemspider
- Charge
- 5 of 5 defined stereocentres
1-{[(3S,3aR,5S,8aR,9aR)-5,8a-Dimethyl-2-oxo-2,3,3a,5,6,7,8,8a,9,9a-decahydronaphtho[2,3-b]furan-3-yl]methyl}-4-(ethoxycarbonyl)piperazin-1-ium
CCOC(=O)N1CC[NH+](CC1)C[C@@H]2[C@H]3C=C4[C@H](CCC[C@@]4(C[C@H]3OC2=O)C)C
InChI=1S/C22H34N2O4/c1-4-27-21(26)24-10-8-23(9-11-24)14-17-16-12-18-15(2)6-5-7-22(18,3)13-19(16)28-20(17)25/h12,15-17,19H,4-11,13-14H2,1-3H3/p+1/t15-,16+,17+,19+,22+/m0/s1
NGNDKPBQSHRIRV-GADAEZOWSA-O
CSID:10050090, http://www.chemspider.com/Chemical-Structure.10050090.html (accessed 05:22, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.22 (Adapted Stein & Brown method) Melting Pt (deg C): 206.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.37E-010 (Modified Grain method) Subcooled liquid VP: 6.11E-008 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): 121.5 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.428 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 : 4.67E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.117E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -10.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4262 Biowin2 (Non-Linear Model) : 0.1988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9627 (months ) Biowin4 (Primary Survey Model) : 3.2655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1472 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4637 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): 8.15E-006 Pa (6.11E-008 mm Hg) Log Koa (Koawin est ): 13.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.368 Octanol/air (Koa) model: 9.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.3740 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.575 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.285E+004 Log Koc: 4.798 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 = 1.525 (BCF = 33.51) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 4.67E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.478E+009 hours (1.032E+008 days) Half-Life from Model Lake : 2.703E+010 hours (1.126E+009 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 5.01e-005 0.878 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
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