- 4 of 4 defined stereocentres
(1R,2S,3R,4R)-4-(Benzyloxy)-2,3-dihydroxycyclohexyl 3,5-dinitrobenzoate
[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1)C(=O)O[C@@H]3CC[C@@H](OCc2ccccc2)[C@H](O)[C@@H]3O
InChI=1S/C20H20N2O9/c23-18-16(30-11-12-4-2-1-3-5-12)6-7-17(19(18)24)31-20(25)13-8-14(21(26)27)10-15(9-13)22(28)29/h1-5,8-10,16-19,23-24H,6-7,11H2/t16-,17-,18+,19-/m1/s1
UGMUXNWZWMCFOL-AKHDSKFASA-N
CSID:9918216, http://www.chemspider.com/Chemical-Structure.9918216.html (accessed 04:05, Apr 20, 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) = 1.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.55 (Adapted Stein & Brown method) Melting Pt (deg C): 253.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-016 (Modified Grain method) Subcooled liquid VP: 9.12E-014 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): 17.55 log Kow used: 1.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 331.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-018 atm-m3/mole Group Method: 1.58E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.596E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.93 (KowWin est) Log Kaw used: -16.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2040 Biowin2 (Non-Linear Model) : 0.0304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3780 (weeks-months) Biowin4 (Primary Survey Model) : 3.4902 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1826 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0467 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): 1.22E-011 Pa (9.12E-014 mm Hg) Log Koa (Koawin est ): 18.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E+005 Octanol/air (Koa) model: 4.12E+005 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 = 56.7997 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.260 Hrs 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 : 39.32 Log Koc: 1.595 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.208E+001 L/mol-sec Kb Half-Life at pH 8: 15.944 hours Kb Half-Life at pH 7: 6.643 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.787 (BCF = 6.13) log Kow used: 1.93 (estimated) Volatilization from Water: Henry LC: 1.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.818E+014 hours (4.091E+013 days) Half-Life from Model Lake : 1.071E+016 hours (4.463E+014 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.09 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 0.000204 4.52 1000 Water 24.3 900 1000 Soil 75.6 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.38e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight