Try beta.chemspider
- 3 of 3 defined stereocentres
3'-{[(2-Chloroethyl)(nitroso)carbamoyl]amino}-3'-deoxythymidine
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=O)N(CCCl)N=O
InChI=1S/C13H18ClN5O6/c1-7-5-18(12(22)16-11(7)21)10-4-8(9(6-20)25-10)15-13(23)19(17-24)3-2-14/h5,8-10,20H,2-4,6H2,1H3,(H,15,23)(H,16,21,22)/t8-,9+,10+/m0/s1
VFSVPIANOGHWHL-IVZWLZJFSA-N
CSID:111431, http://www.chemspider.com/Chemical-Structure.111431.html (accessed 04:34, Jun 1, 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) = -0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.24 (Adapted Stein & Brown method) Melting Pt (deg C): 290.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-018 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 992.9 log Kow used: -0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.926E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.79 (KowWin est) Log Kaw used: -25.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2686 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3469 (weeks-months) Biowin4 (Primary Survey Model) : 3.3247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0302 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6202 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): 1.43E-013 Pa (1.07E-015 mm Hg) Log Koa (Koawin est ): 25.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+007 Octanol/air (Koa) model: 3.38E+012 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 = 85.6197 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.499 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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: -0.79 (estimated) Volatilization from Water: Henry LC: 2.88E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.941E+024 hours (1.642E+023 days) Half-Life from Model Lake : 4.299E+025 hours (1.791E+024 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 7.19e-012 2.67 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight