Try beta.chemspider
- 6 of 6 defined stereocentres
(16alpha,17beta)-2,4-Dinitroestra-1(10),2,4-triene-3,16,17-triol
C[C@]12CC[C@@H]3c4cc(c(c(c4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)[N+](=O)[O-])O)[N+](=O)[O-]
InChI=1S/C18H22N2O7/c1-18-5-4-8-9(12(18)7-14(21)17(18)23)2-3-10-11(8)6-13(19(24)25)16(22)15(10)20(26)27/h6,8-9,12,14,17,21-23H,2-5,7H2,1H3/t8-,9+,12-,14+,17-,18-/m0/s1
LBVHZIPPKRHSGT-LMBULWBFSA-N
CSID:118791, http://www.chemspider.com/Chemical-Structure.118791.html (accessed 03:27, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.18 (Adapted Stein & Brown method) Melting Pt (deg C): 232.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-014 (Modified Grain method) Subcooled liquid VP: 2.5E-012 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): 10.88 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols (dinitro) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-014 atm-m3/mole Group Method: 1.86E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.635E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -11.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3160 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0383 (months ) Biowin4 (Primary Survey Model) : 3.0931 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2628 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2804 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): 3.33E-010 Pa (2.5E-012 mm Hg) Log Koa (Koawin est ): 14.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E+003 Octanol/air (Koa) model: 95.9 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 = 28.9137 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.439 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1134 Log Koc: 3.055 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 = 1.629 (BCF = 42.52) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 6.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.739E+010 hours (7.245E+008 days) Half-Life from Model Lake : 1.897E+011 hours (7.903E+009 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 0.0838 8.88 1000 Water 12.5 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.327 1.3e+004 0 Persistence Time: 2.13e+003 hr
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