Try beta.chemspider
- 1 of 2 defined stereocentres
(5R)-5-{[4-(3-{4-[3-Hydroxy-3-(1-methylcyclopropyl)-1-propyn-1-yl]-3-methylphenyl}-3-pentanyl)-2-methylphenoxy]methyl}dihydro-2(3H)-furanone
O=C4O[C@@H](COc1c(cc(cc1)C(c3ccc(C#CC(O)C2(C)CC2)c(c3)C)(CC)CC)C)CC4
InChI=1S/C31H38O4/c1-6-31(7-2,24-10-8-23(21(3)18-24)9-14-28(32)30(5)16-17-30)25-11-13-27(22(4)19-25)34-20-26-12-15-29(33)35-26/h8,10-11,13,18-19,26,28,32H,6-7,12,15-17,20H2,1-5H3/t26-,28?/m1/s1
MYBGPTSSKXURCK-HSLSYKTRSA-N
CSID:9722184, http://www.chemspider.com/Chemical-Structure.9722184.html (accessed 08:28, May 13, 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) = 7.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.54 (Adapted Stein & Brown method) Melting Pt (deg C): 260.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-016 (Modified Grain method) Subcooled liquid VP: 1.31E-013 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): 0.003164 log Kow used: 7.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012842 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.988E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.06 (KowWin est) Log Kaw used: -10.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7279 Biowin2 (Non-Linear Model) : 0.8057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8184 (months ) Biowin4 (Primary Survey Model) : 3.1545 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4578 Biowin6 (MITI Non-Linear Model): 0.0991 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4331 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): 1.75E-011 Pa (1.31E-013 mm Hg) Log Koa (Koawin est ): 17.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+005 Octanol/air (Koa) model: 4.72E+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 = 87.2560 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.471 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) 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 : 1.079E+006 Log Koc: 6.033 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 = 4.082 (BCF = 1.208e+004) log Kow used: 7.06 (estimated) Volatilization from Water: Henry LC: 1.46E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.737E+008 hours (3.64E+007 days) Half-Life from Model Lake : 9.531E+009 hours (3.971E+008 days) Removal In Wastewater Treatment: Total removal: 93.87 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.09 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 0.0255 2.93 1000 Water 1.52 1.44e+003 1000 Soil 32.1 2.88e+003 1000 Sediment 66.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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