Try beta.chemspider
1-(4-Biphenylyl)-4-(spiro[tricyclo[3.3.1.1~3,7~]decane-2,3'-[1,2,4]trioxan]-6'-yl)-4-penten-1-ol
C=C(CCC(C1=CC=C(C=C1)C2=CC=CC=C2)O)C3COC4(C5CC6CC(C5)CC4C6)OO3
InChI=1S/C29H34O4/c1-19(7-12-27(30)24-10-8-23(9-11-24)22-5-3-2-4-6-22)28-18-31-29(33-32-28)25-14-20-13-21(16-25)17-26(29)15-20/h2-6,8-11,20-21,25-28,30H,1,7,12-18H2
KZCUTMWLVFZDOX-UHFFFAOYSA-N
CSID:9949890, http://www.chemspider.com/Chemical-Structure.9949890.html (accessed 19:34, May 15, 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) = 7.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.12 (Adapted Stein & Brown method) Melting Pt (deg C): 237.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.2E-014 (Modified Grain method) Subcooled liquid VP: 4.31E-012 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): 0.001152 log Kow used: 7.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00024455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.122E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.78 (KowWin est) Log Kaw used: -9.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2905 Biowin2 (Non-Linear Model) : 0.0038 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1735 (months ) Biowin4 (Primary Survey Model) : 3.1746 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0302 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8481 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): 5.75E-010 Pa (4.31E-012 mm Hg) Log Koa (Koawin est ): 17.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E+003 Octanol/air (Koa) model: 3.55E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.1417 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.527E+006 Log Koc: 6.403 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 = 3.093 (BCF = 1238) log Kow used: 7.78 (estimated) Volatilization from Water: Henry LC: 1.02E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+008 hours (5.054E+006 days) Half-Life from Model Lake : 1.323E+009 hours (5.514E+007 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0184 2.05 1000 Water 1.4 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.78e+003 hr
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