Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
2-Methyl-2-propanyl [(2S)-1-{(2E)-2-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methylene]hydrazino}-1-oxo-2-propanyl]carbamate
Cc1c(c(nc(n1)O)O)/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI=1S/C14H21N5O5/c1-7-9(11(21)18-12(22)16-7)6-15-19-10(20)8(2)17-13(23)24-14(3,4)5/h6,8H,1-5H3,(H,17,23)(H,19,20)(H2,16,18,21,22)/b15-6+/t8-/m0/s1
BAZCSPSZFGMVHW-VLYAYIKJSA-N
CSID:21343531, http://www.chemspider.com/Chemical-Structure.21343531.html (accessed 23:19, Apr 26, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.38 (Adapted Stein & Brown method) Melting Pt (deg C): 224.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-013 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 348.8 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2217e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.691E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -19.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7679 Biowin2 (Non-Linear Model) : 0.4676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2283 (months ) Biowin4 (Primary Survey Model) : 3.4092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1622 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1595 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): 1.39E-008 Pa (1.04E-010 mm Hg) Log Koa (Koawin est ): 20.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 216 Octanol/air (Koa) model: 1.15E+008 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 = 222.5007 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3489 Log Koc: 3.543 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 = 0.484 (BCF = 3.05) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 1.81E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.959E+017 hours (2.483E+016 days) Half-Life from Model Lake : 6.501E+018 hours (2.709E+017 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.06e-010 1.15 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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