Try beta.chemspider
- 5 of 5 defined stereocentres
N-[(1R)-7-(Methoxymethyl)-2,3-dihydro-1H-pyrrolizin-1-yl]guanosine
COCc1ccn2c1[C@@H](CC2)Nc3[nH]c4c(c(=O)n3)ncn4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI=1S/C19H24N6O6/c1-30-7-9-2-4-24-5-3-10(13(9)24)21-19-22-16-12(17(29)23-19)20-8-25(16)18-15(28)14(27)11(6-26)31-18/h2,4,8,10-11,14-15,18,26-28H,3,5-7H2,1H3,(H2,21,22,23,29)/t10-,11-,14-,15-,18-/m1/s1
LNKJGCQBAQRCQT-ADUAKINBSA-N
CSID:155594, http://www.chemspider.com/Chemical-Structure.155594.html (accessed 16:56, May 21, 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) = -2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.82 (Adapted Stein & Brown method) Melting Pt (deg C): 323.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.93E-023 (Modified Grain method) Subcooled liquid VP: 1.61E-019 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): 3.113e+005 log Kow used: -2.59 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.267E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.59 (KowWin est) Log Kaw used: -25.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3231 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7061 (weeks-months) Biowin4 (Primary Survey Model) : 3.5927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0145 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4584 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): 2.15E-017 Pa (1.61E-019 mm Hg) Log Koa (Koawin est ): 22.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+011 Octanol/air (Koa) model: 1.19E+010 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 = 492.4214 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.639 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 89.45 Log Koc: 1.952 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: -2.59 (estimated) Volatilization from Water: Henry LC: 1.3E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.366E+023 hours (3.902E+022 days) Half-Life from Model Lake : 1.022E+025 hours (4.257E+023 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 2.66e-007 0.52 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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