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- Double-bond stereo
- 4 of 4 defined stereocentres
8-({(E)-2-[(Chloroacetyl)amino]vinyl}sulfanyl)adenosine 5'-(dihydrogen phosphate)
c1nc(c2c(n1)n(c(n2)S/C=C/NC(=O)CCl)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
InChI=1S/C14H18ClN6O8PS/c15-3-7(22)17-1-2-31-14-20-8-11(16)18-5-19-12(8)21(14)13-10(24)9(23)6(29-13)4-28-30(25,26)27/h1-2,5-6,9-10,13,23-24H,3-4H2,(H,17,22)(H2,16,18,19)(H2,25,26,27)/b2-1+/t6-,9-,10-,13-/m1/s1
SJCJHWOCFCZYSR-QPFBEWOZSA-N
CSID:4947789, http://www.chemspider.com/Chemical-Structure.4947789.html (accessed 09:41, Apr 25, 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) = -1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 8.76E-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): 393.6 log Kow used: -1.21 (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: Aromatic Amines Haloacetamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-039 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.421E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.21 (KowWin est) Log Kaw used: -37.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 35.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3461 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0502 (months ) Biowin4 (Primary Survey Model) : 3.3765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3029 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0487 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): 1.17E-008 Pa (8.76E-011 mm Hg) Log Koa (Koawin est ): 35.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 257 Octanol/air (Koa) model: 1.83E+023 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 = 297.6400 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 302.2000 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.874 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.483 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] 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: -1.21 (estimated) Volatilization from Water: Henry LC: 2.02E-039 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.46E+035 hours (2.692E+034 days) Half-Life from Model Lake : 7.048E+036 hours (2.937E+035 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 2.33e-028 0.86 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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