Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
{(2R)-2-[(E)-({3-Hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl}methylene)amino]-2-butanyl}phosphonic acid
CC[C@](C)(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)P(=O)(O)O
InChI=1S/C12H20N2O8P2/c1-4-12(3,23(16,17)18)14-6-10-9(7-22-24(19,20)21)5-13-8(2)11(10)15/h5-6,15H,4,7H2,1-3H3,(H2,16,17,18)(H2,19,20,21)/b14-6+/t12-/m1/s1
CFHOMAMSGWRSCJ-CHJAJTDHSA-N
CSID:20137048, http://www.chemspider.com/Chemical-Structure.20137048.html (accessed 00:22, Apr 25, 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) = 0.12 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): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-011 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): 3130 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Schiff Bases-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.30E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.310E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -28.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3975 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9097 (months ) Biowin4 (Primary Survey Model) : 3.0952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2922 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6490 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 28.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 9.53E+015 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 = 46.5878 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.755 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 : 3096 Log Koc: 3.491 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: 0.12 (estimated) Volatilization from Water: Henry LC: 8.3E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.379E+027 hours (5.746E+025 days) Half-Life from Model Lake : 1.505E+028 hours (6.269E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.43e-020 5.51 1000 Water 48.6 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0956 1.3e+004 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight