Try beta.chemspider
- 4 of 4 defined stereocentres
4-[(1R,3aS,4R,6aS)-5-(1,3-Benzodioxol-5-ylmethyl)-4-ethyl-2,3,3-trimethyl-6-oxooctahydropyrrolo[3,4-c]pyrrol-1-yl]benzenecarboximidamide
[H]/N=C(/c1ccc(cc1)[C@H]2[C@@H]3[C@@H]([C@H](N(C3=O)Cc4ccc5c(c4)OCO5)CC)C(N2C)(C)C)\N
InChI=1S/C26H32N4O3/c1-5-18-22-21(25(31)30(18)13-15-6-11-19-20(12-15)33-14-32-19)23(29(4)26(22,2)3)16-7-9-17(10-8-16)24(27)28/h6-12,18,21-23H,5,13-14H2,1-4H3,(H3,27,28)/t18-,21+,22-,23+/m1/s1
HQVPEQYGMUJQHM-MSYGRNIXSA-N
CSID:4484205, http://www.chemspider.com/Chemical-Structure.4484205.html (accessed 21:37, Aug 2, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.08 (Adapted Stein & Brown method) Melting Pt (deg C): 261.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-013 (Modified Grain method) Subcooled liquid VP: 5.77E-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): 176.7 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.25 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 : 1.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.010E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -17.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.407 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3398 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6694 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3108 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4926 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): 7.69E-009 Pa (5.77E-011 mm Hg) Log Koa (Koawin est ): 18.407 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 390 Octanol/air (Koa) model: 6.27E+005 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 = 446.3945 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.252 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 : 4.87E+004 Log Koc: 4.688 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 = 0.143 (BCF = 1.39) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 1.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+016 hours (4.379E+014 days) Half-Life from Model Lake : 1.146E+017 hours (4.777E+015 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.56e-008 0.479 1000 Water 45.8 4.32e+003 1000 Soil 54.1 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 1.74e+003 hr
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