- 4 of 4 defined stereocentres
2'-Amino-2-chloro-2'-deoxyinosine
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)N)[nH]c(nc2=O)Cl
InChI=1S/C10H12ClN5O4/c11-10-14-7-5(8(19)15-10)13-2-16(7)9-4(12)6(18)3(1-17)20-9/h2-4,6,9,17-18H,1,12H2,(H,14,15,19)/t3-,4-,6-,9-/m1/s1
YCJHMUMFXXZXNK-DXTOWSMRSA-N
CSID:169845, http://www.chemspider.com/Chemical-Structure.169845.html (accessed 10:57, 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) = -1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.78 (Adapted Stein & Brown method) Melting Pt (deg C): 269.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-017 (Modified Grain method) Subcooled liquid VP: 6.88E-015 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): 5.831e+005 log Kow used: -1.97 (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 Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.667E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.97 (KowWin est) Log Kaw used: -22.786 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3827 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5601 (weeks-months) Biowin4 (Primary Survey Model) : 3.4959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1225 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8175 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): 9.17E-013 Pa (6.88E-015 mm Hg) Log Koa (Koawin est ): 20.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.27E+006 Octanol/air (Koa) model: 1.61E+008 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 = 123.8840 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.036 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: -1.97 (estimated) Volatilization from Water: Henry LC: 4E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.542E+021 hours (1.059E+020 days) Half-Life from Model Lake : 2.773E+022 hours (1.156E+021 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 1.36e-009 2.07 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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