3,4-Dimethoxy-9,10-dihydro-2,7-phenanthrenediol
COC1=C(C=C2CCC3=C(C2=C1OC)C=CC(=C3)O)O
InChI=1S/C16H16O4/c1-19-15-13(18)8-10-4-3-9-7-11(17)5-6-12(9)14(10)16(15)20-2/h5-8,17-18H,3-4H2,1-2H3
NWPBSPADEDDKAO-UHFFFAOYSA-N
CSID:8576460, http://www.chemspider.com/Chemical-Structure.8576460.html (accessed 14:06, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.18 (Adapted Stein & Brown method) Melting Pt (deg C): 179.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-009 (Modified Grain method) Subcooled liquid VP: 6.53E-008 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): 10.31 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.529 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.42E-015 atm-m3/mole Group Method: 6.74E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.595E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -12.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.633 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2227 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4442 (weeks-months) Biowin4 (Primary Survey Model) : 3.5514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3433 Biowin6 (MITI Non-Linear Model): 0.1911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5691 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): 8.71E-006 Pa (6.53E-008 mm Hg) Log Koa (Koawin est ): 15.633 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.345 Octanol/air (Koa) model: 1.05E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.926 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.2368 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.945E+004 Log Koc: 4.469 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 = 1.739 (BCF = 54.85) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 6.74E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.433E+009 hours (5.973E+007 days) Half-Life from Model Lake : 1.564E+010 hours (6.516E+008 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 8.93e-005 1.26 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.412 8.1e+003 0 Persistence Time: 1.8e+003 hr
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