Try beta.chemspider
- 5 of 5 defined stereocentres
2-Methyl 1-(2-methyl-2-propanyl) (2S,3aS,6R,6aR)-6-[(R)-1,3-benzodioxol-5-yl(hydroxy)methyl]hexahydrocyclopenta[b]pyrrole-1,2(2H)-dicarboxylate
O=C(OC(C)(C)C)N1[C@H](C(=O)OC)C[C@@H]2CC[C@H]([C@H]12)[C@@H](O)c3ccc4OCOc4c3
InChI=1S/C22H29NO7/c1-22(2,3)30-21(26)23-15(20(25)27-4)9-12-5-7-14(18(12)23)19(24)13-6-8-16-17(10-13)29-11-28-16/h6,8,10,12,14-15,18-19,24H,5,7,9,11H2,1-4H3/t12-,14+,15-,18+,19-/m0/s1
CLOQLASNFVTXLX-UHROWECESA-N
CSID:9650455, http://www.chemspider.com/Chemical-Structure.9650455.html (accessed 00:40, Jun 18, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.15 (Adapted Stein & Brown method) Melting Pt (deg C): 186.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-011 (Modified Grain method) Subcooled liquid VP: 1.31E-009 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): 11.45 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 524.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.277E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -12.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0816 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2962 (weeks-months) Biowin4 (Primary Survey Model) : 3.6217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0944 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7350 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 14.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.7560 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.270 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.849E-003 L/mol-sec Kb Half-Life at pH 8: 11.877 years Kb Half-Life at pH 7: 118.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.379 (BCF = 23.95) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.67E+010 hours (4.029E+009 days) Half-Life from Model Lake : 1.055E+012 hours (4.396E+010 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 8.38e-005 0.65 1000 Water 14.4 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.173 8.1e+003 0 Persistence Time: 1.71e+003 hr
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