Try beta.chemspider
- 3 of 3 defined stereocentres
(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl hydrogen (S)-hexylphosphonate
CCCCCC[P@](=O)(O)O[C@H]1C[C@H](CC[C@@H]1C(C)C)C
InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1
WAVIZOVSJOXCKT-XHSDSOJGSA-N
CSID:394198, http://www.chemspider.com/Chemical-Structure.394198.html (accessed 15:03, Jun 16, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.79 (Adapted Stein & Brown method) Melting Pt (deg C): 85.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-008 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 0.1221 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.441E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -5.430 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7111 Biowin2 (Non-Linear Model) : 0.6294 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8248 (weeks ) Biowin4 (Primary Survey Model) : 3.6776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1011 Biowin6 (MITI Non-Linear Model): 0.0215 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0775 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): 3.76E-005 Pa (2.82E-007 mm Hg) Log Koa (Koawin est ): 11.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0798 Octanol/air (Koa) model: 0.0447 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.865 Octanol/air (Koa) model: 0.781 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.6844 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.591 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7929 Log Koc: 3.899 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 = 3.787 (BCF = 6126) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 9.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.125E+004 hours (468.8 days) Half-Life from Model Lake : 1.229E+005 hours (5121 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.142 3.18 1000 Water 8.71 360 1000 Soil 41.9 720 1000 Sediment 49.2 3.24e+003 0 Persistence Time: 912 hr
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