Try beta.chemspider
4-Nonylphenyl diphenyl phosphate
CCCCCCCCCc1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3
InChI=1S/C27H33O4P/c1-2-3-4-5-6-7-10-15-24-20-22-27(23-21-24)31-32(28,29-25-16-11-8-12-17-25)30-26-18-13-9-14-19-26/h8-9,11-14,16-23H,2-7,10,15H2,1H3
LMCLPMXCYFSRNG-UHFFFAOYSA-N
CSID:43159, http://www.chemspider.com/Chemical-Structure.43159.html (accessed 15:54, Apr 23, 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) = 9.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-008 (Modified Grain method) BP (exp database): 471 deg C VP (exp database): 1.90E-08 mm Hg at 25 deg C Subcooled liquid VP: 8.4E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.091e-005 log Kow used: 9.18 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.77 mg/L (25 deg C) Exper. Ref: MAYER,FL ET AL. (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7763e-005 mg/L Wat Sol (Exper. database match) = 0.77 Exper. Ref: MAYER,FL ET AL. (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-007 atm-m3/mole Group Method: Incomplete Exper Database: 1.40E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.853E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.18 (KowWin est) Log Kaw used: -6.242 (exp database) Log Koa (KOAWIN v1.10 estimate): 15.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2653 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6204 (weeks-months) Biowin4 (Primary Survey Model) : 3.8705 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0738 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1263 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): 1.12E-005 Pa (8.4E-008 mm Hg) Log Koa (Koawin est ): 15.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.268 Octanol/air (Koa) model: 649 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.906 Mackay model : 0.955 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5745 E-12 cm3/molecule-sec Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.19E+006 Log Koc: 6.076 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 = 0.500 (BCF = 3.162) log Kow used: 9.18 (estimated) Volatilization from Water: Henry LC: 1.4E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 8.897E+004 hours (3707 days) Half-Life from Model Lake : 9.707E+005 hours (4.045E+004 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0773 11.4 1000 Water 1.75 900 1000 Soil 33.9 1.8e+003 1000 Sediment 64.3 8.1e+003 0 Persistence Time: 3.52e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight