Try beta.chemspider
- 1 of 1 defined stereocentres
Nalpha-Acetyl-N-[3-(cyclohexylmethyl)benzyl]-O-phosphono-L-tyrosinamide
CC(=O)N[C@@H](CC1=CC=C(C=C1)OP(=O)(O)O)C(=O)NCC2=CC=CC(=C2)CC3CCCCC3
InChI=1S/C25H33N2O6P/c1-18(28)27-24(16-20-10-12-23(13-11-20)33-34(30,31)32)25(29)26-17-22-9-5-8-21(15-22)14-19-6-3-2-4-7-19/h5,8-13,15,19,24H,2-4,6-7,14,16-17H2,1H3,(H,26,29)(H,27,28)(H2,30,31,32)/t24-/m0/s1
JDPNDWJFSSIKLB-DEOSSOPVSA-N
CSID:8272530, http://www.chemspider.com/Chemical-Structure.8272530.html (accessed 15:10, May 21, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method) Subcooled liquid VP: 2.58E-010 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): 0.08597 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.963 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.96E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.531E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -19.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0446 Biowin2 (Non-Linear Model) : 0.9314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8615 (months ) Biowin4 (Primary Survey Model) : 3.4167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5285 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1201 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): 3.44E-008 Pa (2.58E-010 mm Hg) Log Koa (Koawin est ): 24.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 87.2 Octanol/air (Koa) model: 2.88E+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 = 54.4581 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.357 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 : 2.987E+004 Log Koc: 4.475 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 = 2.901 (BCF = 796.6) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 9.96E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.299E+018 hours (5.414E+016 days) Half-Life from Model Lake : 1.417E+019 hours (5.906E+017 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 1.43e-011 4.71 1000 Water 7.23 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 10.8 1.3e+004 0 Persistence Time: 3.2e+003 hr
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