Try beta.chemspider
- 1 of 1 defined stereocentres
[(4S)-4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-3-oxo-1,3,4,5-tetrahydro-2H-2-benzazepin-2-yl]acetic acid
c1ccc2c(c1)C[C@@H](C(=O)N(C2)CC(=O)O)NC(=O)OCC3c4ccccc4-c5c3cccc5
InChI=1S/C27H24N2O5/c30-25(31)15-29-14-18-8-2-1-7-17(18)13-24(26(29)32)28-27(33)34-16-23-21-11-5-3-9-19(21)20-10-4-6-12-22(20)23/h1-12,23-24H,13-16H2,(H,28,33)(H,30,31)/t24-/m0/s1
RPAHAHMAXJASPS-DEOSSOPVSA-N
CSID:2036996, http://www.chemspider.com/Chemical-Structure.2036996.html (accessed 02:56, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.50 (Adapted Stein & Brown method) Melting Pt (deg C): 290.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-015 (Modified Grain method) Subcooled liquid VP: 1.23E-012 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): 0.07306 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63551 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -14.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0019 Biowin2 (Non-Linear Model) : 0.8833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3043 (weeks-months) Biowin4 (Primary Survey Model) : 3.8367 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2929 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8092 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): 1.64E-010 Pa (1.23E-012 mm Hg) Log Koa (Koawin est ): 18.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+004 Octanol/air (Koa) model: 8.49E+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 = 63.0832 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.035 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 : 2.761E+005 Log Koc: 5.441 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 3.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.534E+013 hours (1.472E+012 days) Half-Life from Model Lake : 3.855E+014 hours (1.606E+013 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.0004 4.07 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.32 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight