Try beta.chemspider
- Double-bond stereo
- 3 of 3 defined stereocentres
(4R,5S,6R)-1,3,4-Tribenzyl-5-hydroxy-6-[(E)-2-phenylvinyl]tetrahydro-2(1H)-pyrimidinone
c1ccc(cc1)C[C@@H]2[C@@H]([C@H](N(C(=O)N2Cc3ccccc3)Cc4ccccc4)/C=C/c5ccccc5)O
InChI=1S/C33H32N2O2/c36-32-30(22-21-26-13-5-1-6-14-26)34(24-28-17-9-3-10-18-28)33(37)35(25-29-19-11-4-12-20-29)31(32)23-27-15-7-2-8-16-27/h1-22,30-32,36H,23-25H2/b22-21+/t30-,31-,32-/m1/s1
RARDCAYFHJNXRJ-IIOHFFPZSA-N
CSID:4484728, http://www.chemspider.com/Chemical-Structure.4484728.html (accessed 00:28, Jul 6, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.51 (Adapted Stein & Brown method) Melting Pt (deg C): 284.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-018 (Modified Grain method) Subcooled liquid VP: 2.73E-015 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): 0.002027 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00027825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.148E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -15.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2407 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2925 (weeks-months) Biowin4 (Primary Survey Model) : 3.2232 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5334 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2322 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): 3.64E-013 Pa (2.73E-015 mm Hg) Log Koa (Koawin est ): 22.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.24E+006 Octanol/air (Koa) model: 3.06E+009 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 = 115.8056 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 123.4056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.108 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.040 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.265E+007 Log Koc: 7.355 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 = 4.368 (BCF = 2.333e+004) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 7.45E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.737E+014 hours (7.238E+012 days) Half-Life from Model Lake : 1.895E+015 hours (7.896E+013 days) Removal In Wastewater Treatment: Total removal: 93.54 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.76 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 0.00975 1.43 1000 Water 2.28 900 1000 Soil 37.5 1.8e+003 1000 Sediment 60.2 8.1e+003 0 Persistence Time: 3.37e+003 hr
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