- 5 of 5 defined stereocentres
4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-Benzodioxol-5-ylmethyl)-1-cyclopropyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
[H]/N=C(/c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4N2CCC4)[C@H](N(C3=O)Cc5ccc6c(c5)OCO6)C7CC7)\N
InChI=1S/C27H30N4O3/c28-26(29)18-8-6-17(7-9-18)25-23-22(19-2-1-11-30(19)25)24(16-4-5-16)31(27(23)32)13-15-3-10-20-21(12-15)34-14-33-20/h3,6-10,12,16,19,22-25H,1-2,4-5,11,13-14H2,(H3,28,29)/t19-,22-,23-,24+,25-/m0/s1
XYMBMAVAMICSMV-FTSNLURZSA-N
CSID:4484203, http://www.chemspider.com/Chemical-Structure.4484203.html (accessed 20:53, Apr 17, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.12 (Adapted Stein & Brown method) Melting Pt (deg C): 272.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-014 (Modified Grain method) Subcooled liquid VP: 1.27E-011 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): 40.09 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.567E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -17.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1606 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8595 (months ) Biowin4 (Primary Survey Model) : 3.0841 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3357 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3872 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): 1.69E-009 Pa (1.27E-011 mm Hg) Log Koa (Koawin est ): 19.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+003 Octanol/air (Koa) model: 1.19E+007 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 = 403.4346 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.089 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 1.401E+005 Log Koc: 5.146 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 = 0.667 (BCF = 4.644) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 3.04E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.124E+016 hours (1.718E+015 days) Half-Life from Model Lake : 4.499E+017 hours (1.875E+016 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 3.28e-008 0.52 1000 Water 28.2 1.44e+003 1000 Soil 71.7 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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