Try beta.chemspider
Dibutyl methyl phosphate
CCCCOP(=O)(OC)OCCCC
InChI=1S/C9H21O4P/c1-4-6-8-12-14(10,11-3)13-9-7-5-2/h4-9H2,1-3H3
LPRHLAXCXZTKNI-UHFFFAOYSA-N
CSID:73680, http://www.chemspider.com/Chemical-Structure.73680.html (accessed 05:59, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.22 (Adapted Stein & Brown method) Melting Pt (deg C): 26.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00433 (Modified Grain method) Subcooled liquid VP: 0.00449 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): 324.8 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7100 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3474.1 mg/L Wat Sol (Exper. database match) = 7100.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.933E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -4.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1716 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4540 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5277 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4975 Biowin6 (MITI Non-Linear Model): 0.4546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6449 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): 0.599 Pa (0.00449 mm Hg) Log Koa (Koawin est ): 6.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.01E-006 Octanol/air (Koa) model: 9.89E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000181 Mackay model : 0.000401 Octanol/air (Koa) model: 7.91E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.3479 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000291 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 300.9 Log Koc: 2.478 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 = 0.326 (BCF = 2.117) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 1.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 646.2 hours (26.92 days) Half-Life from Model Lake : 7175 hours (299 days) Removal In Wastewater Treatment: Total removal: 2.81 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.63 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 0.767 4.64 1000 Water 29.9 208 1000 Soil 69.2 416 1000 Sediment 0.143 1.87e+003 0 Persistence Time: 273 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight