Try beta.chemspider
- 1 of 1 defined stereocentres
(5S)-2,4-Dioxo-1-(4-pyridinylmethyl)hexahydro-5-pyrimidinecarboximidamide
[H]/N=C(/[C@@H]1CN(C(=O)NC1=O)Cc2ccncc2)\N
InChI=1S/C11H13N5O2/c12-9(13)8-6-16(11(18)15-10(8)17)5-7-1-3-14-4-2-7/h1-4,8H,5-6H2,(H3,12,13)(H,15,17,18)/t8-/m0/s1
YKVODCRXUWXMDO-QMMMGPOBSA-N
CSID:4893959, http://www.chemspider.com/Chemical-Structure.4893959.html (accessed 08:59, Jul 24, 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) = -3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.65 (Adapted Stein & Brown method) Melting Pt (deg C): 231.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-011 (Modified Grain method) Subcooled liquid VP: 2.68E-009 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): 1e+006 log Kow used: -3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.93E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.303E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.34 (KowWin est) Log Kaw used: -17.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4753 Biowin2 (Non-Linear Model) : 0.1052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4386 (weeks-months) Biowin4 (Primary Survey Model) : 3.4723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0476 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0075 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): 3.57E-007 Pa (2.68E-009 mm Hg) Log Koa (Koawin est ): 14.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4 Octanol/air (Koa) model: 27.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.8847 E-12 cm3/molecule-sec Half-Life = 0.238 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.860 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1194 Log Koc: 3.077 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: -3.34 (estimated) Volatilization from Water: Henry LC: 9.93E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.271E+015 hours (3.863E+014 days) Half-Life from Model Lake : 1.011E+017 hours (4.214E+015 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 7.05e-010 5.72 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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