Try beta.chemspider
- 4 of 5 defined stereocentres
Cyclopropyl [(2S)-1-{(1R,2S,5S)-2-[(4-amino-1-cyclopropyl-3,4-dioxo-2-butanyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl}-3,3-dimethyl-1-oxo-2-butanyl]carbamate
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC3CC3)C(=O)NC(CC4CC4)C(=O)C(=O)N)C
InChI=1S/C25H38N4O6/c1-24(2,3)19(28-23(34)35-13-8-9-13)22(33)29-11-14-16(25(14,4)5)17(29)21(32)27-15(10-12-6-7-12)18(30)20(26)31/h12-17,19H,6-11H2,1-5H3,(H2,26,31)(H,27,32)(H,28,34)/t14-,15?,16-,17-,19+/m0/s1
BUKGMBSBQLONCZ-TZPCIBBBSA-N
CSID:17245809, http://www.chemspider.com/Chemical-Structure.17245809.html (accessed 03:34, 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) = -0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.18 (Adapted Stein & Brown method) Melting Pt (deg C): 298.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.23E-016 (Modified Grain method) Subcooled liquid VP: 4.7E-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): 43.15 log Kow used: -0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7946.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.328E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.03 (KowWin est) Log Kaw used: -19.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8561 Biowin2 (Non-Linear Model) : 0.8428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4814 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6430 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1648 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6424 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): 6.27E-011 Pa (4.7E-013 mm Hg) Log Koa (Koawin est ): 19.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.79E+004 Octanol/air (Koa) model: 1.31E+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 = 59.6470 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.152 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 : 5007 Log Koc: 3.700 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.03 (estimated) Volatilization from Water: Henry LC: 4.28E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.03E+018 hours (1.262E+017 days) Half-Life from Model Lake : 3.305E+019 hours (1.377E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.62e-008 4.3 1000 Water 53.2 4.32e+003 1000 Soil 46.7 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.53e+003 hr
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