- Double-bond stereo
(2E)-2-Methyl-4-(1H-purin-6-ylamino)-2-buten-1-ol
C/C(=C\CNc1c-2ncnc2nc[nH]1)/CO
InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+
UZKQTCBAMSWPJD-FARCUNLSSA-N
CSID:395716, http://www.chemspider.com/Chemical-Structure.395716.html (accessed 17:29, Nov 30, 2023)
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) = 0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.10 (Adapted Stein & Brown method) Melting Pt (deg C): 197.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-011 (Modified Grain method) MP (exp database): 207.5 deg C Subcooled liquid VP: 1.74E-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): 1237 log Kow used: 0.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.711E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (KowWin est) Log Kaw used: -15.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5681 Biowin2 (Non-Linear Model) : 0.2903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7397 (weeks-months) Biowin4 (Primary Survey Model) : 3.5525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1852 Biowin6 (MITI Non-Linear Model): 0.0532 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3991 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): 2.32E-007 Pa (1.74E-009 mm Hg) Log Koa (Koawin est ): 15.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 476 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.1312 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.745 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 15.92 Log Koc: 1.202 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: 0.16 (estimated) Volatilization from Water: Henry LC: 1.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.763E+013 hours (1.985E+012 days) Half-Life from Model Lake : 5.196E+014 hours (2.165E+013 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 2.2e-007 0.366 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 986 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight