Try beta.chemspider
- 4 of 4 defined stereocentres
3-Chloro-3-deoxy-1,2-O-isopropylidene-5-O-[(2-methyl-2-propanyl)(diphenyl)silyl]-3-nitroso-alpha-D-xylofuranose
Cl[C@]3(N=O)[C@H]4OC(O[C@H]4O[C@@H]3CO[Si](c1ccccc1)(c2ccccc2)C(C)(C)C)(C)C
InChI=1S/C24H30ClNO5Si/c1-22(2,3)32(17-12-8-6-9-13-17,18-14-10-7-11-15-18)28-16-19-24(25,26-27)20-21(29-19)31-23(4,5)30-20/h6-15,19-21H,16H2,1-5H3/t19-,20+,21-,24-/m1/s1
PTSPISQPUVFDOP-OOICKAIWSA-N
CSID:9114940, http://www.chemspider.com/Chemical-Structure.9114940.html (accessed 05:47, Jul 6, 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) = 7.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.35 (Adapted Stein & Brown method) Melting Pt (deg C): 199.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-009 (Modified Grain method) Subcooled liquid VP: 1.36E-007 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): 0.0005076 log Kow used: 7.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.008687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.419E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.38 (KowWin est) Log Kaw used: -11.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9282 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3556 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5805 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3248 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7245 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): 1.81E-005 Pa (1.36E-007 mm Hg) Log Koa (Koawin est ): 18.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.165 Octanol/air (Koa) model: 1.53E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.857 Mackay model : 0.93 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6012 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.820 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.01E+004 Log Koc: 4.700 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 = 4.289 (BCF = 1.947e+004) log Kow used: 7.38 (estimated) Volatilization from Water: Henry LC: 9.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.356E+010 hours (5.65E+008 days) Half-Life from Model Lake : 1.479E+011 hours (6.164E+009 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 8.29e-007 7.64 1000 Water 0.616 4.32e+003 1000 Soil 53 8.64e+003 1000 Sediment 46.4 3.89e+004 0 Persistence Time: 1.49e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight