Try beta.chemspider
N-[11-(3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)-2-hydroxyundecyl]-2,4-dihydroxy-3,3-dimethylbutanamide
O=C(NCC(O)CCCCCCCCCN2C(=O)N(c1ncn(c1C2=O)C)C)C(O)C(C)(C)CO
InChI=1S/C24H41N5O6/c1-24(2,15-30)19(32)21(33)25-14-17(31)12-10-8-6-5-7-9-11-13-29-22(34)18-20(26-16-27(18)3)28(4)23(29)35/h16-17,19,30-32H,5-15H2,1-4H3,(H,25,33)
DUERTNSQVGHILZ-UHFFFAOYSA-N
CSID:8111168, http://www.chemspider.com/Chemical-Structure.8111168.html (accessed 14:31, May 9, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 810.02 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.99E-026 (Modified Grain method) Subcooled liquid VP: 4.09E-022 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): 64.5 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1968.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.078E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -17.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0140 Biowin2 (Non-Linear Model) : 0.5726 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3175 (weeks-months) Biowin4 (Primary Survey Model) : 3.5730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3674 Biowin6 (MITI Non-Linear Model): 0.0594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1273 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): 5.45E-020 Pa (4.09E-022 mm Hg) Log Koa (Koawin est ): 18.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E+013 Octanol/air (Koa) model: 8.34E+005 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 = 66.3974 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.933 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 20.59 Log Koc: 1.314 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 = -0.382 (BCF = 0.4148) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.31E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.95E+015 hours (4.146E+014 days) Half-Life from Model Lake : 1.085E+017 hours (4.523E+015 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.209 3.87 1000 Water 43 900 1000 Soil 56.7 1.8e+003 1000 Sediment 0.0974 8.1e+003 0 Persistence Time: 728 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight