Try beta.chemspider
- 3 of 4 defined stereocentres
(1S,3S,7S)-1,7-Diphenyl-5-oxa-6-phosphatricyclo[4.3.0.0~3,7~]non-8-ene
O4P2[C@]3(/C=C\[C@]2(c1ccccc1)C[C@H]3C4)c5ccccc5
InChI=1S/C19H17OP/c1-3-7-15(8-4-1)18-11-12-19(16-9-5-2-6-10-16)17(13-18)14-20-21(18)19/h1-12,17H,13-14H2/t17-,18-,19-,21?/m1/s1
DUPAIKGJAJZBPI-OCQFDOBUSA-N
CSID:9923051, http://www.chemspider.com/Chemical-Structure.9923051.html (accessed 12:45, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.64 (Adapted Stein & Brown method) Melting Pt (deg C): 138.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-006 (Modified Grain method) Subcooled liquid VP: 2.44E-005 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): 1.882 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0066034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.556E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -4.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4967 Biowin2 (Non-Linear Model) : 0.2708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1730 (months ) Biowin4 (Primary Survey Model) : 3.1289 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1242 Biowin6 (MITI Non-Linear Model): 0.0289 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6979 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): 0.00325 Pa (2.44E-005 mm Hg) Log Koa (Koawin est ): 9.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000922 Octanol/air (Koa) model: 0.000484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0322 Mackay model : 0.0687 Octanol/air (Koa) model: 0.0373 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.4471 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.358E+006 Log Koc: 6.133 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 = 2.779 (BCF = 601.8) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 4.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2437 hours (101.6 days) Half-Life from Model Lake : 2.673E+004 hours (1114 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0736 3.05 1000 Water 11.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 12 1.3e+004 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight