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- Double-bond stereo
- 1 of 1 defined stereocentres
{4-[(4Z)-13-{[(2S)-1-Hydroxy-3-(methoxymethoxy)-2-propanyl]oxy}-4-tridecen-1-yl]phenyl}(phenyl)methanone
O=C(c1ccc(cc1)CCC\C=C/CCCCCCCCO[C@@H](CO)COCOC)c2ccccc2
InChI=1S/C31H44O5/c1-34-26-35-25-30(24-32)36-23-15-10-8-6-4-2-3-5-7-9-12-16-27-19-21-29(22-20-27)31(33)28-17-13-11-14-18-28/h5,7,11,13-14,17-22,30,32H,2-4,6,8-10,12,15-16,23-26H2,1H3/b7-5-/t30-/m0/s1
PNBDEWRRSPQSAN-ZKYCBMJSSA-N
CSID:9880691, http://www.chemspider.com/Chemical-Structure.9880691.html (accessed 13:28, May 5, 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) = 7.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.98 (Adapted Stein & Brown method) Melting Pt (deg C): 254.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-016 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 0.0004593 log Kow used: 7.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021461 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.356E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.87 (KowWin est) Log Kaw used: -11.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.792 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1827 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1602 (months ) Biowin4 (Primary Survey Model) : 3.1455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1406 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0119 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): 4.05E-011 Pa (3.04E-013 mm Hg) Log Koa (Koawin est ): 19.792 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E+004 Octanol/air (Koa) model: 1.52E+007 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 = 118.8680 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 126.4680 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.080 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.015 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 3136 Log Koc: 3.496 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 = 0.623 (BCF = 4.199) log Kow used: 7.87 (estimated) Volatilization from Water: Henry LC: 2.93E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.453E+010 hours (1.856E+009 days) Half-Life from Model Lake : 4.858E+011 hours (2.024E+010 days) Removal In Wastewater Treatment: Total removal: 94.01 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 0.00993 1.07 1000 Water 1.4 1.44e+003 1000 Soil 30.8 2.88e+003 1000 Sediment 67.8 1.3e+004 0 Persistence Time: 4.76e+003 hr
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