Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-N-(6-Amino-3-methyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahydro-5-pyrimidinyl)-6-hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxamide
Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)C(=O)Nc3c(n(c(=O)n(c3=O)C)c4ccccc4)N)C
InChI=1S/C25H28N4O5/c1-13-14(2)20-17(15(3)19(13)30)11-12-25(4,34-20)23(32)27-18-21(26)29(16-9-7-6-8-10-16)24(33)28(5)22(18)31/h6-10,30H,11-12,26H2,1-5H3,(H,27,32)/t25-/m0/s1
NOYZWUQUALADDO-VWLOTQADSA-N
CSID:8044744, http://www.chemspider.com/Chemical-Structure.8044744.html (accessed 08:49, Apr 23, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.11 (Adapted Stein & Brown method) Melting Pt (deg C): 327.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-019 (Modified Grain method) Subcooled liquid VP: 3.52E-016 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): 12.11 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4776.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.713E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -18.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.876 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3009 Biowin2 (Non-Linear Model) : 0.9968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6516 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1204 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0525 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4052 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): 4.69E-014 Pa (3.52E-016 mm Hg) Log Koa (Koawin est ): 21.876 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.39E+007 Octanol/air (Koa) model: 1.85E+009 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 = 243.0812 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.528 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 3.831E+004 Log Koc: 4.583 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 = 1.624 (BCF = 42.12) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 3.41E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.701E+017 hours (1.542E+016 days) Half-Life from Model Lake : 4.037E+018 hours (1.682E+017 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 4.87e-005 1.05 1000 Water 6.73 4.32e+003 1000 Soil 93.1 8.64e+003 1000 Sediment 0.199 3.89e+004 0 Persistence Time: 6.53e+003 hr
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