Try beta.chemspider
- Double-bond stereo
(2E)-3-[4-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenyl]acrylic acid
CCCn1c2c(c(=O)n(c1=O)CCC)[nH]c(n2)c3ccc(cc3)/C=C/C(=O)O
InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
UGCOFEOEBHUEHA-JXMROGBWSA-N
CSID:4943522, http://www.chemspider.com/Chemical-Structure.4943522.html (accessed 03:40, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 712.51 (Adapted Stein & Brown method) Melting Pt (deg C): 311.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-017 (Modified Grain method) Subcooled liquid VP: 7.71E-014 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): 4.764 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.42546 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.61E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.901E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -16.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6382 Biowin2 (Non-Linear Model) : 0.1445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7187 (weeks-months) Biowin4 (Primary Survey Model) : 3.6816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0007 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4389 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): 1.03E-011 Pa (7.71E-014 mm Hg) Log Koa (Koawin est ): 19.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E+005 Octanol/air (Koa) model: 1.64E+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 = 72.4972 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.1572 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.708 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 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 : 82.09 Log Koc: 1.914 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: 3.42 (estimated) Volatilization from Water: Henry LC: 9.61E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.191E+015 hours (4.964E+013 days) Half-Life from Model Lake : 1.3E+016 hours (5.415E+014 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.000202 3.12 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.705 8.1e+003 0 Persistence Time: 1.83e+003 hr
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