Try beta.chemspider
- 4 of 4 defined stereocentres
Methyl N-({(2S)-1-[(3a'R,6a'S)-1'-(cyclopropylcarbonyl)-2'-oxohexahydro-4'H-spiro[cyclobutane-1,3'-pyrrolo[3,2-b]pyrrol]-4'-yl]-3-methyl-1-oxo-2-butanyl}carbamoyl)-L-valinate
CC(C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)N[C@@H](C(C)C)C(=O)OC
InChI=1S/C25H38N4O6/c1-13(2)17(26-24(34)27-18(14(3)4)22(32)35-5)21(31)28-12-9-16-19(28)25(10-6-11-25)23(33)29(16)20(30)15-7-8-15/h13-19H,6-12H2,1-5H3,(H2,26,27,34)/t16-,17-,18-,19-/m0/s1
VVIKMCUWZGFARI-VJANTYMQSA-N
CSID:447706, http://www.chemspider.com/Chemical-Structure.447706.html (accessed 03:47, Jul 4, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.76 (Adapted Stein & Brown method) Melting Pt (deg C): 293.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.56E-016 (Modified Grain method) Subcooled liquid VP: 8.38E-013 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): 9.519 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1536.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.805E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -22.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7144 Biowin2 (Non-Linear Model) : 0.7483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9889 (months ) Biowin4 (Primary Survey Model) : 3.4209 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2346 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6772 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): 1.12E-010 Pa (8.38E-013 mm Hg) Log Koa (Koawin est ): 24.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+004 Octanol/air (Koa) model: 5.65E+011 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 = 80.8135 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.588 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 8.657E+004 Log Koc: 4.937 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.046 (BCF = 11.12) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 1.98E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.55E+020 hours (2.729E+019 days) Half-Life from Model Lake : 7.145E+021 hours (2.977E+020 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 2.89e-011 3.18 1000 Water 18 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.16e+003 hr
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