Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
[(1S,7S,7aS)-7-Hydroxyhexahydro-1H-pyrrolizin-1-yl]methyl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)O
InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3-/t10-,11+,12+/m1/s1
FOWFFDPFIJUTGG-JTPMTOLCSA-N
CSID:10211104, http://www.chemspider.com/Chemical-Structure.10211104.html (accessed 19:58, Apr 29, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.40 (Adapted Stein & Brown method) Melting Pt (deg C): 102.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-006 (Modified Grain method) Subcooled liquid VP: 1.36E-005 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): 1.628e+004 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89502 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.584E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -9.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.310 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7613 Biowin2 (Non-Linear Model) : 0.9299 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7157 (weeks-months) Biowin4 (Primary Survey Model) : 3.5729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5929 Biowin6 (MITI Non-Linear Model): 0.3279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5025 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): 0.00181 Pa (1.36E-005 mm Hg) Log Koa (Koawin est ): 11.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00165 Octanol/air (Koa) model: 0.0501 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0564 Mackay model : 0.117 Octanol/air (Koa) model: 0.8 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.2146 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.729 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): 0.0866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 55.67 Log Koc: 1.746 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E-003 L/mol-sec Kb Half-Life at pH 8: 20.615 years Kb Half-Life at pH 7: 206.154 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.408 (BCF = 2.559) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 3.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.745E+008 hours (1.144E+007 days) Half-Life from Model Lake : 2.994E+009 hours (1.248E+008 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 4.1e-005 1.79 1000 Water 34 900 1000 Soil 65.9 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.17e+003 hr
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