Try beta.chemspider
- 1 of 1 defined stereocentres
N-[(2R)-2-Butanyl]-2,6-diphenyl-4H-1,4-oxaphosphinin-4-amine 4-oxide
CC[C@@H](C)NP1(=O)C=C(OC(=C1)c2ccccc2)c3ccccc3
InChI=1S/C20H22NO2P/c1-3-16(2)21-24(22)14-19(17-10-6-4-7-11-17)23-20(15-24)18-12-8-5-9-13-18/h4-16H,3H2,1-2H3,(H,21,22)/t16-/m1/s1
BPKXXVYVNFRZRY-MRXNPFEDSA-N
CSID:1741756, http://www.chemspider.com/Chemical-Structure.1741756.html (accessed 05:36, Jul 9, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.73 (Adapted Stein & Brown method) Melting Pt (deg C): 87.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-007 (Modified Grain method) Subcooled liquid VP: 4.45E-007 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): 2.607 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 483.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.918E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -7.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4948 Biowin2 (Non-Linear Model) : 0.1622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4845 (weeks-months) Biowin4 (Primary Survey Model) : 3.3581 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2019 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3852 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): 5.93E-005 Pa (4.45E-007 mm Hg) Log Koa (Koawin est ): 11.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0506 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.646 Mackay model : 0.802 Octanol/air (Koa) model: 0.921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 228.6414 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec Half-Life = 0.273 Days (at 7E11 mol/cm3) Half-Life = 6.549 Hrs Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 332.4 Log Koc: 2.522 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 = 2.401 (BCF = 252) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 4.39E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.457E+006 hours (1.024E+005 days) Half-Life from Model Lake : 2.68E+007 hours (1.117E+006 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00752 0.958 1000 Water 12 900 1000 Soil 84.9 1.8e+003 1000 Sediment 3.04 8.1e+003 0 Persistence Time: 1.67e+003 hr
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