Try beta.chemspider
(3,4-Dimethylphenyl)(phenyl)methanone
Cc1ccc(cc1C)C(=O)c2ccccc2
InChI=1S/C15H14O/c1-11-8-9-14(10-12(11)2)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3
JENOLWCGNVWTJN-UHFFFAOYSA-N
CSID:68247, http://www.chemspider.com/Chemical-Structure.68247.html (accessed 09:57, May 13, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.11 (Adapted Stein & Brown method) Melting Pt (deg C): 95.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000134 (Modified Grain method) MP (exp database): 47.5 deg C BP (exp database): 341 deg C Subcooled liquid VP: 0.000216 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): 9.238 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.013E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -4.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.254 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8917 Biowin2 (Non-Linear Model) : 0.9257 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5843 (weeks-months) Biowin4 (Primary Survey Model) : 3.3900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3530 Biowin6 (MITI Non-Linear Model): 0.2431 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8446 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): 0.0288 Pa (0.000216 mm Hg) Log Koa (Koawin est ): 8.254 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000104 Octanol/air (Koa) model: 4.41E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00375 Mackay model : 0.00826 Octanol/air (Koa) model: 0.00351 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7377 E-12 cm3/molecule-sec Half-Life = 1.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.588 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00601 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2885 Log Koc: 3.460 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 = 1.726 (BCF = 53.22) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.37E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 359.7 hours (14.99 days) Half-Life from Model Lake : 4046 hours (168.6 days) Removal In Wastewater Treatment: Total removal: 42.11 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.62 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.893 33.2 1000 Water 16 900 1000 Soil 76.6 1.8e+003 1000 Sediment 6.59 8.1e+003 0 Persistence Time: 1.16e+003 hr
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