Try beta.chemspider
1,4-Dipropoxybenzene
CCCOc1ccc(cc1)OCCC
InChI=1S/C12H18O2/c1-3-9-13-11-5-7-12(8-6-11)14-10-4-2/h5-8H,3-4,9-10H2,1-2H3
PASBRBFJGLGYIM-UHFFFAOYSA-N
CSID:454388, http://www.chemspider.com/Chemical-Structure.454388.html (accessed 18:32, Apr 25, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.12 (Adapted Stein & Brown method) Melting Pt (deg C): 38.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00874 (Modified Grain method) Subcooled liquid VP: 0.0116 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): 14.2 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.2432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-005 atm-m3/mole Group Method: 1.28E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.573E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -2.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9189 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6536 (weeks-months) Biowin4 (Primary Survey Model) : 3.7217 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7560 Biowin6 (MITI Non-Linear Model): 0.8581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7552 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): 1.55 Pa (0.0116 mm Hg) Log Koa (Koawin est ): 6.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-006 Octanol/air (Koa) model: 1.35E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-005 Mackay model : 0.000155 Octanol/air (Koa) model: 0.000108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.4893 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.250 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 970.1 Log Koc: 2.987 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 = 2.472 (BCF = 296.3) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 0.0128 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.486 hours Half-Life from Model Lake : 133.1 hours (5.545 days) Removal In Wastewater Treatment: Total removal: 86.65 percent Total biodegradation: 0.13 percent Total sludge adsorption: 23.72 percent Total to Air: 62.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.12 6.5 1000 Water 14.8 900 1000 Soil 79.4 1.8e+003 1000 Sediment 4.63 8.1e+003 0 Persistence Time: 532 hr
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