- 2 of 2 defined stereocentres
(1R,2R)-11-Methyl-1,2-dihydro-1,2-chrysenediol
Cc1cc2c(c3c1c4ccccc4cc3)C=C[C@H]([C@@H]2O)O
InChI=1S/C19H16O2/c1-11-10-16-14(8-9-17(20)19(16)21)15-7-6-12-4-2-3-5-13(12)18(11)15/h2-10,17,19-21H,1H3/t17-,19-/m1/s1
SYSGUSYYWWVOTG-IEBWSBKVSA-N
CSID:51519, http://www.chemspider.com/Chemical-Structure.51519.html (accessed 13:00, Apr 18, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.90 (Adapted Stein & Brown method) Melting Pt (deg C): 188.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method) Subcooled liquid VP: 6.65E-010 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): 0.5297 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5175 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 : 2.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.924E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -8.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.887 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9881 Biowin2 (Non-Linear Model) : 0.8696 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8336 (weeks ) Biowin4 (Primary Survey Model) : 3.6394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3264 Biowin6 (MITI Non-Linear Model): 0.1086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0127 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): 8.87E-008 Pa (6.65E-010 mm Hg) Log Koa (Koawin est ): 12.887 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.8 Octanol/air (Koa) model: 1.89 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.4625 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.162 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 976.3 Log Koc: 2.990 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 = 2.358 (BCF = 228.1) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 2.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.288E+007 hours (1.37E+006 days) Half-Life from Model Lake : 3.587E+008 hours (1.495E+007 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.0898 1.08 1000 Water 22.6 360 1000 Soil 74.7 720 1000 Sediment 2.69 3.24e+003 0 Persistence Time: 507 hr
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