Try beta.chemspider
- 4 of 5 defined stereocentres
2-Amino-N-[(2S,3R,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydro-3-furanyl]-3-(4-methoxyphenyl)propanamide
CN(C)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)NC(=O)C(Cc4ccc(cc4)OC)N)O
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14?,15-,16+,18-,22-/m1/s1
RXWNCPJZOCPEPQ-CQDZRANDSA-N
CSID:5042543, http://www.chemspider.com/Chemical-Structure.5042543.html (accessed 04:29, Apr 26, 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) = -0.28 Log Kow (Exper. database match) = 0.03 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.16 (Adapted Stein & Brown method) Melting Pt (deg C): 330.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.12E-021 (Modified Grain method) MP (exp database): 175.5-177 deg C Subcooled liquid VP: 2.96E-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): 50.26 log Kow used: 0.03 (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: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.002E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (exp database) Log Kaw used: -28.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8385 Biowin2 (Non-Linear Model) : 0.3830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0509 (months ) Biowin4 (Primary Survey Model) : 3.3859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0532 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3582 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): 3.95E-017 Pa (2.96E-019 mm Hg) Log Koa (Koawin est ): 28.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6E+010 Octanol/air (Koa) model: 1.08E+016 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 = 315.6952 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.394 Min 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 : 13.3 Log Koc: 1.124 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: 0.03 (expkow database) Volatilization from Water: Henry LC: 5.94E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.14E+027 hours (8.918E+025 days) Half-Life from Model Lake : 2.335E+028 hours (9.729E+026 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 7.24e-013 0.813 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight