- 4 of 4 defined stereocentres
(1S,2R,3S,5R)-3-Amino-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-1,2-cyclopentanediol
c1c(c2c(ncnc2n1[C@@H]3C[C@@H]([C@H]([C@H]3O)O)N)N)Br
InChI=1S/C11H14BrN5O2/c12-4-2-17(6-1-5(13)8(18)9(6)19)11-7(4)10(14)15-3-16-11/h2-3,5-6,8-9,18-19H,1,13H2,(H2,14,15,16)/t5-,6+,8+,9-/m0/s1
FKFYQPGMXTXSTC-LWIVVEGESA-N
CSID:8037918, http://www.chemspider.com/Chemical-Structure.8037918.html (accessed 22:48, Mar 28, 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) = -0.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.45 (Adapted Stein & Brown method) Melting Pt (deg C): 210.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.79E-013 (Modified Grain method) Subcooled liquid VP: 9.01E-011 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): 5.053e+005 log Kow used: -0.90 (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: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.366E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.90 (KowWin est) Log Kaw used: -19.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7185 Biowin2 (Non-Linear Model) : 0.1312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5474 (weeks-months) Biowin4 (Primary Survey Model) : 3.4146 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1864 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8480 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): 1.2E-008 Pa (9.01E-011 mm Hg) Log Koa (Koawin est ): 19.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 250 Octanol/air (Koa) model: 2.79E+006 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 = 254.6810 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 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 : 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: -0.90 (estimated) Volatilization from Water: Henry LC: 2.71E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.914E+018 hours (1.631E+017 days) Half-Life from Model Lake : 4.27E+019 hours (1.779E+018 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 5.17e-011 1.01 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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