- 4 of 4 defined stereocentres
(2R,5R,2'R,5'R)-1,1'-(1,2-Phenylene)bis(2,5-diethylphospholane)
CC[C@@H]1CC[C@H](P1c2ccccc2P3[C@@H](CC[C@H]3CC)CC)CC
InChI=1S/C22H36P2/c1-5-17-13-14-18(6-2)23(17)21-11-9-10-12-22(21)24-19(7-3)15-16-20(24)8-4/h9-12,17-20H,5-8,13-16H2,1-4H3/t17-,18-,19-,20-/m1/s1
GVVCHDNSTMEUCS-UAFMIMERSA-N
CSID:2016298, http://www.chemspider.com/Chemical-Structure.2016298.html (accessed 02:19, Apr 19, 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) = 8.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.27 (Adapted Stein & Brown method) Melting Pt (deg C): 138.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.15E-007 (Modified Grain method) Subcooled liquid VP: 4.42E-006 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): 0.0002565 log Kow used: 8.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.000327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.857E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.56 (KowWin est) Log Kaw used: -4.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5750 Biowin2 (Non-Linear Model) : 0.1054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3981 (weeks-months) Biowin4 (Primary Survey Model) : 3.3248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0054 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0822 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): 0.000589 Pa (4.42E-006 mm Hg) Log Koa (Koawin est ): 12.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00509 Octanol/air (Koa) model: 1.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3453 E-12 cm3/molecule-sec Half-Life = 0.583 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.996 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.379E+006 Log Koc: 6.868 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 = 2.677 (BCF = 475.8) log Kow used: 8.56 (estimated) Volatilization from Water: Henry LC: 1.29E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 866 hours (36.09 days) Half-Life from Model Lake : 9607 hours (400.3 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.155 14 1000 Water 1.87 900 1000 Soil 29.5 1.8e+003 1000 Sediment 68.5 8.1e+003 0 Persistence Time: 3.22e+003 hr
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