1,1'-(1,1-Cyclopentanediyl)bis(4-methoxy-3-methylbenzene)
Cc1cc(ccc1OC)C2(CCCC2)c3ccc(c(c3)C)OC
InChI=1S/C21H26O2/c1-15-13-17(7-9-19(15)22-3)21(11-5-6-12-21)18-8-10-20(23-4)16(2)14-18/h7-10,13-14H,5-6,11-12H2,1-4H3
VQBVVRCOERDOSA-UHFFFAOYSA-N
CSID:1724024, http://www.chemspider.com/Chemical-Structure.1724024.html (accessed 04:55, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.15 (Adapted Stein & Brown method) Melting Pt (deg C): 147.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.55E-007 (Modified Grain method) Subcooled liquid VP: 9.75E-006 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): 0.01909 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.188E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -3.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7890 Biowin2 (Non-Linear Model) : 0.9261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0351 (months ) Biowin4 (Primary Survey Model) : 3.2636 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4586 Biowin6 (MITI Non-Linear Model): 0.2551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0974 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): 0.0013 Pa (9.75E-006 mm Hg) Log Koa (Koawin est ): 10.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00231 Octanol/air (Koa) model: 0.0115 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0769 Mackay model : 0.156 Octanol/air (Koa) model: 0.479 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.7971 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.866 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.74E+005 Log Koc: 5.241 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 = 4.482 (BCF = 3.032e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 2.8E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 370.2 hours (15.43 days) Half-Life from Model Lake : 4186 hours (174.4 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.0373 3.73 1000 Water 1.73 1.44e+003 1000 Soil 31.4 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight