Try beta.chemspider
- Double-bond stereo
- 7 of 7 defined stereocentres
L-Seryl-(3R)-3-{(2R,3R,4R,5R)-5-[(4E)-4-(carbamoylimino)-3-methyl-2-oxo-3,4-dihydro-1(2H)-pyrimidinyl]-3,4-dihydroxytetrahydro-2-thiophenyl}-D-serine
O=C(O)[C@H](NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]2S[C@@H](N1/C=C\C(=N/C(=O)N)N(C1=O)C)[C@H](O)[C@H]2O
InChI=1S/C16H24N6O9S/c1-21-6(19-15(18)30)2-3-22(16(21)31)13-10(26)9(25)11(32-13)8(24)7(14(28)29)20-12(27)5(17)4-23/h2-3,5,7-11,13,23-26H,4,17H2,1H3,(H2,18,30)(H,20,27)(H,28,29)/b19-6+/t5-,7+,8+,9+,10+,11+,13+/m0/s1
NGJDTPRGDCKRHD-YYXIDDDTSA-N
CSID:8498204, http://www.chemspider.com/Chemical-Structure.8498204.html (accessed 03:51, Jun 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) = -4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 866.03 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.8E-028 (Modified Grain method) Subcooled liquid VP: 4E-024 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): 2.001e+005 log Kow used: -4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-038 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.444E-033 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.22 (KowWin est) Log Kaw used: -35.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5923 Biowin2 (Non-Linear Model) : 0.9943 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1210 (weeks ) Biowin4 (Primary Survey Model) : 4.3124 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2403 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6229 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): 5.33E-022 Pa (4E-024 mm Hg) Log Koa (Koawin est ): 31.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.62E+015 Octanol/air (Koa) model: 1.42E+019 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 = 190.3200 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 18.92 Log Koc: 1.277 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 = 0.500 (BCF = 3.162) log Kow used: -4.22 (estimated) Volatilization from Water: Henry LC: 2.55E-038 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.012E+034 hours (2.088E+033 days) Half-Life from Model Lake : 5.467E+035 hours (2.278E+034 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.25e-013 1.34 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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