Try beta.chemspider
- 1 of 1 defined stereocentres
N~2~-{[(2,2-Dimethyl-6-oxo-3,4,6,7,8,9-hexahydro-2H-cyclopenta[c]pyrano[2,3-h]chromen-10-yl)oxy]acetyl}-N-isobutyl-L-valinamide
CC(C)CNC(=O)[C@H](C(C)C)NC(=O)COc1cc2c(c3c1c4c(c(=O)o3)CCC4)CCC(O2)(C)C
InChI=1S/C28H38N2O6/c1-15(2)13-29-26(32)24(16(3)4)30-22(31)14-34-21-12-20-19(10-11-28(5,6)36-20)25-23(21)17-8-7-9-18(17)27(33)35-25/h12,15-16,24H,7-11,13-14H2,1-6H3,(H,29,32)(H,30,31)/t24-/m0/s1
UARZRUPWDFNYQI-DEOSSOPVSA-N
CSID:17472127, http://www.chemspider.com/Chemical-Structure.17472127.html (accessed 22:13, May 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.13 (Adapted Stein & Brown method) Melting Pt (deg C): 314.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-017 (Modified Grain method) Subcooled liquid VP: 5.79E-014 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): 0.008122 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.641E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -12.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2392 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7259 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7004 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2645 Biowin6 (MITI Non-Linear Model): 0.0479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7263 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): 7.72E-012 Pa (5.79E-014 mm Hg) Log Koa (Koawin est ): 18.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E+005 Octanol/air (Koa) model: 6.98E+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 = 284.9386 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.027 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.505E+005 Log Koc: 5.177 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 = 3.767 (BCF = 5846) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 5.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.412E+011 hours (1.005E+010 days) Half-Life from Model Lake : 2.631E+012 hours (1.096E+011 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00133 0.231 1000 Water 1.99 4.32e+003 1000 Soil 51.2 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 8.2e+003 hr
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