Try beta.chemspider
- Double-bond stereo
(2E)-N-(6-Amino-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)acrylamide
CC(C)Cn1c(c(c(=O)[nH]c1=O)N(CCCOC)C(=O)/C=C/c2ccc3c(c2)OCO3)N
InChI=1S/C22H28N4O6/c1-14(2)12-26-20(23)19(21(28)24-22(26)29)25(9-4-10-30-3)18(27)8-6-15-5-7-16-17(11-15)32-13-31-16/h5-8,11,14H,4,9-10,12-13,23H2,1-3H3,(H,24,28,29)/b8-6+
BYAXPKXZZQHKEW-SOFGYWHQSA-N
CSID:10938211, http://www.chemspider.com/Chemical-Structure.10938211.html (accessed 14:16, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.71 (Adapted Stein & Brown method) Melting Pt (deg C): 307.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.73E-017 (Modified Grain method) Subcooled liquid VP: 1.41E-013 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): 47.28 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3954.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.206E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -19.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3366 Biowin2 (Non-Linear Model) : 0.0159 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1094 (months ) Biowin4 (Primary Survey Model) : 3.5113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0502 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7449 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): 1.88E-011 Pa (1.41E-013 mm Hg) Log Koa (Koawin est ): 20.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+005 Octanol/air (Koa) model: 2.59E+007 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 = 92.2432 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 94.9032 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.391 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.352 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec [Trans-] Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 187.5 Log Koc: 2.273 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: 0.25 (estimated) Volatilization from Water: Henry LC: 4.12E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.999E+018 hours (1.25E+017 days) Half-Life from Model Lake : 3.272E+019 hours (1.363E+018 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 7.04e-008 2.48 1000 Water 48.2 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 0.0954 1.3e+004 0 Persistence Time: 1.19e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight