- 2 of 2 defined stereocentres
(7S,8S)-3-Nitro-7,8-dihydrobenzo[pqr]tetraphene-7,8-diol
c1cc2c3c(cc4c2c5c1ccc(c5cc4)[N+](=O)[O-])[C@@H]([C@H](C=C3)O)O
InChI=1S/C20H13NO4/c22-17-8-6-12-13-4-1-10-3-7-16(21(24)25)14-5-2-11(19(13)18(10)14)9-15(12)20(17)23/h1-9,17,20,22-23H/t17-,20-/m0/s1
WDHBKPKURFBUFF-PXNSSMCTSA-N
CSID:106766, http://www.chemspider.com/Chemical-Structure.106766.html (accessed 14:00, Mar 29, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.55 (Adapted Stein & Brown method) Melting Pt (deg C): 238.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-015 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 0.136 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.60754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.725E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -12.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0551 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8180 (months ) Biowin4 (Primary Survey Model) : 2.8180 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0663 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1450 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): 1.44E-010 Pa (1.08E-012 mm Hg) Log Koa (Koawin est ): 15.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+004 Octanol/air (Koa) model: 2.37E+003 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 = 81.6836 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.571 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 2316 Log Koc: 3.365 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 = 2.249 (BCF = 177.4) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.232E+010 hours (2.597E+009 days) Half-Life from Model Lake : 6.799E+011 hours (2.833E+010 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 0.0248 1.23 1000 Water 12.3 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 2.43 1.3e+004 0 Persistence Time: 1.88e+003 hr
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