Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(2R,3S,3aS,6E,9aS)-2-(Hydroxymethyl)-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-ol
O2/C1=N/C(=[N@H])/C=C\N1[C@H]3O[C@@H]([C@H](O)[C@H]23)CO
InChI=1S/C9H11N3O4/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8/h1-2,4,6-8,10,13-14H,3H2/b10-5+/t4-,6+,7+,8+/m1/s1
BBDAGFIXKZCXAH-FVMGUYGNSA-N
CSID:5429524, http://www.chemspider.com/Chemical-Structure.5429524.html (accessed 01:59, Apr 27, 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) = -1.71 Log Kow (Exper. database match) = -2.37 Exper. Ref: Pomona (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.81 (Adapted Stein & Brown method) Melting Pt (deg C): 163.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.85E-010 (Modified Grain method) MP (exp database): 249 dec deg C Subcooled liquid VP: 1.05E-007 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): 1e+006 log Kow used: -2.37 (expkow database) 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: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.141E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.37 (exp database) Log Kaw used: -15.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6104 Biowin2 (Non-Linear Model) : 0.2005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0128 (weeks ) Biowin4 (Primary Survey Model) : 3.7720 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4775 Biowin6 (MITI Non-Linear Model): 0.1085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8811 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): 1.4E-005 Pa (1.05E-007 mm Hg) Log Koa (Koawin est ): 13.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.214 Octanol/air (Koa) model: 2.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.886 Mackay model : 0.945 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.9542 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -2.37 (expkow database) Volatilization from Water: Henry LC: 1.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.448E+013 hours (3.52E+012 days) Half-Life from Model Lake : 9.216E+014 hours (3.84E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.45e-008 2.03 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight