Try beta.chemspider
- 2 of 2 defined stereocentres
(4R,6R)-1,3,4-Tribenzyl-6-(2-phenylethyl)tetrahydro-2,5-pyrimidinedione
c1ccc(cc1)CC[C@@H]2C(=O)[C@H](N(C(=O)N2Cc3ccccc3)Cc4ccccc4)Cc5ccccc5
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/h1-20,30-31H,21-25H2/t30-,31-/m1/s1
OTORCCAXHMWROC-FIRIVFDPSA-N
CSID:413890, http://www.chemspider.com/Chemical-Structure.413890.html (accessed 01:28, 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) = 7.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.33 (Adapted Stein & Brown method) Melting Pt (deg C): 281.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-015 (Modified Grain method) Subcooled liquid VP: 4.21E-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): 0.0001562 log Kow used: 7.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0375e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.531E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.89 (KowWin est) Log Kaw used: -11.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1434 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0352 (months ) Biowin4 (Primary Survey Model) : 3.0030 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6079 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7450 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): 5.61E-010 Pa (4.21E-012 mm Hg) Log Koa (Koawin est ): 19.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34E+003 Octanol/air (Koa) model: 6.21E+006 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 = 52.9860 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.422 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.234E+007 Log Koc: 7.627 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 = 3.597 (BCF = 3954) log Kow used: 7.89 (estimated) Volatilization from Water: Henry LC: 7.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.726E+010 hours (7.19E+008 days) Half-Life from Model Lake : 1.882E+011 hours (7.844E+009 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 0.0242 4.85 1000 Water 1.3 1.44e+003 1000 Soil 35.7 2.88e+003 1000 Sediment 62.9 1.3e+004 0 Persistence Time: 5.3e+003 hr
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