Try beta.chemspider
- 3 of 4 defined stereocentres
1-[(1S,3R,4S)-3-(2,3-Dibromopropyl)-4-(hydroxymethyl)cyclopentyl]-5-methyl-2,4(1H,3H)-pyrimidinedione
BrC(CBr)C[C@H]2C[C@H](N1/C=C(\C(=O)NC1=O)C)C[C@@H]2CO
InChI=1S/C14H20Br2N2O3/c1-8-6-18(14(21)17-13(8)20)12-3-9(2-11(16)5-15)10(4-12)7-19/h6,9-12,19H,2-5,7H2,1H3,(H,17,20,21)/t9-,10+,11?,12-/m0/s1
CXEPTWQZNVJOEE-MBYGNEARSA-N
CSID:9893499, http://www.chemspider.com/Chemical-Structure.9893499.html (accessed 02:20, Jul 4, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.23 (Adapted Stein & Brown method) Melting Pt (deg C): 254.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-016 (Modified Grain method) Subcooled liquid VP: 2.98E-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): 12.15 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6935 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.285E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -13.599 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6120 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4798 (weeks-months) Biowin4 (Primary Survey Model) : 3.4360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0141 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3244 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): 3.97E-011 Pa (2.98E-013 mm Hg) Log Koa (Koawin est ): 16.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.55E+004 Octanol/air (Koa) model: 4.26E+003 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 = 39.6331 E-12 cm3/molecule-sec Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.239 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 44.22 Log Koc: 1.646 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 = 1.330 (BCF = 21.37) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 6.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.957E+012 hours (8.156E+010 days) Half-Life from Model Lake : 2.135E+013 hours (8.897E+011 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.0223 5.11 1000 Water 15.5 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.165 8.1e+003 0 Persistence Time: 1.58e+003 hr
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