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5-Nitro-7H-dibenzo[c,g]carbazol-3-ol
c1ccc2c(c1)ccc3c2c4c5ccc(cc5c(cc4[nH]3)[N+](=O)[O-])O
InChI=1S/C20H12N2O3/c23-12-6-7-14-15(9-12)18(22(24)25)10-17-20(14)19-13-4-2-1-3-11(13)5-8-16(19)21-17/h1-10,21,23H
QNTGEBRZCVJWRZ-UHFFFAOYSA-N
CSID:4589828, http://www.chemspider.com/Chemical-Structure.4589828.html (accessed 12:05, May 4, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.50 (Adapted Stein & Brown method) Melting Pt (deg C): 246.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-013 (Modified Grain method) Subcooled liquid VP: 3.46E-011 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): 0.06312 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10003 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.38E-016 atm-m3/mole Group Method: 2.50E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.377E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -13.860 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.780 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2553 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5611 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6031 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3058 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2516 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): 4.61E-009 Pa (3.46E-011 mm Hg) Log Koa (Koawin est ): 18.780 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 650 Octanol/air (Koa) model: 1.48E+006 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 = 18.0646 E-12 cm3/molecule-sec Half-Life = 0.592 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.105 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 : 2.767E+006 Log Koc: 6.442 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 = 3.089 (BCF = 1226) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 2.5E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.244E+011 hours (1.768E+010 days) Half-Life from Model Lake : 4.629E+012 hours (1.929E+011 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 0.000155 14.2 1000 Water 3.04 4.32e+003 1000 Soil 84.6 8.64e+003 1000 Sediment 12.3 3.89e+004 0 Persistence Time: 9.27e+003 hr
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