Try beta.chemspider
- Double-bond stereo
(8E)-8-Benzylidene-3,3-dimethyl-4-phenyl-3,4,5,6,7,8-hexahydro-2H-chromen-2-one
CC1(C(C2=C(/C(=C/c3ccccc3)/CCC2)OC1=O)c4ccccc4)C
InChI=1S/C24H24O2/c1-24(2)21(18-12-7-4-8-13-18)20-15-9-14-19(22(20)26-23(24)25)16-17-10-5-3-6-11-17/h3-8,10-13,16,21H,9,14-15H2,1-2H3/b19-16+
CHQRLLBSJDTXKD-KNTRCKAVSA-N
CSID:4645544, http://www.chemspider.com/Chemical-Structure.4645544.html (accessed 13:46, Jun 3, 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) = 6.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.97 (Adapted Stein & Brown method) Melting Pt (deg C): 188.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-009 (Modified Grain method) Subcooled liquid VP: 7.82E-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): 0.01957 log Kow used: 6.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0052994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.520E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.48 (KowWin est) Log Kaw used: -3.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8847 Biowin2 (Non-Linear Model) : 0.9905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3352 (weeks-months) Biowin4 (Primary Survey Model) : 3.3675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2374 Biowin6 (MITI Non-Linear Model): 0.0885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5183 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): 1.04E-005 Pa (7.82E-008 mm Hg) Log Koa (Koawin est ): 9.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.288 Octanol/air (Koa) model: 0.00195 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 0.135 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.8905 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.852 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2669.354980 E-17 cm3/molecule-sec Half-Life = 0.000 Days (at 7E11 mol/cm3) Half-Life = 0.618 Min Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.964E+005 Log Koc: 5.998 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 = 4.290 (BCF = 1.948e+004) log Kow used: 6.48 (estimated) Volatilization from Water: Henry LC: 9.31E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 118.6 hours (4.942 days) Half-Life from Model Lake : 1450 hours (60.4 days) Removal In Wastewater Treatment: Total removal: 93.41 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.63 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 0.000176 0.0102 1000 Water 2.7 900 1000 Soil 30.9 1.8e+003 1000 Sediment 66.4 8.1e+003 0 Persistence Time: 2.81e+003 hr
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