Try beta.chemspider
Methyl 4-(8,9-dimethoxy-2,3,4,4a,6,10b-hexahydro-1H-benzo[c]chromen-6-yl)benzoate
COc1cc2c(cc1OC)C(OC3C2CCCC3)c4ccc(cc4)C(=O)OC
InChI=1S/C23H26O5/c1-25-20-12-17-16-6-4-5-7-19(16)28-22(18(17)13-21(20)26-2)14-8-10-15(11-9-14)23(24)27-3/h8-13,16,19,22H,4-7H2,1-3H3
RRDRXWGBAPJIMR-UHFFFAOYSA-N
CSID:4466944, http://www.chemspider.com/Chemical-Structure.4466944.html (accessed 01:06, Jul 7, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.00 (Adapted Stein & Brown method) Melting Pt (deg C): 190.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-009 (Modified Grain method) Subcooled liquid VP: 1.96E-007 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): 0.3904 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.718E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -8.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7108 Biowin2 (Non-Linear Model) : 0.9645 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2944 (weeks-months) Biowin4 (Primary Survey Model) : 3.6009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4324 Biowin6 (MITI Non-Linear Model): 0.1962 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1935 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): 2.61E-005 Pa (1.96E-007 mm Hg) Log Koa (Koawin est ): 13.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.115 Octanol/air (Koa) model: 3.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.806 Mackay model : 0.902 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.7934 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.059E+004 Log Koc: 4.025 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.238E-002 L/mol-sec Kb Half-Life at pH 8: 358.494 days Kb Half-Life at pH 7: 9.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.909 (BCF = 811.1) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 8.44E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.357E+007 hours (5.653E+005 days) Half-Life from Model Lake : 1.48E+008 hours (6.167E+006 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.0036 2.71 1000 Water 9.6 900 1000 Soil 79.3 1.8e+003 1000 Sediment 11.1 8.1e+003 0 Persistence Time: 2.01e+003 hr
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