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- Double-bond stereo
- 1 of 3 defined stereocentres
5-[(E)-2-Bromovinyl]-1-[(3S)-3-hydroxy-4-(hydroxymethyl)cyclopentyl]-2,4(1H,3H)-pyrimidinedione
c1c(c(=O)[nH]c(=O)n1C2C[C@@H](C(C2)CO)O)/C=C/Br
InChI=1S/C12H15BrN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/b2-1+/t8?,9?,10-/m0/s1
KAVDAMFOTJIBCK-PPGKHOMCSA-N
CSID:4980136, http://www.chemspider.com/Chemical-Structure.4980136.html (accessed 22:05, Jun 15, 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.67 (Adapted Stein & Brown method) Melting Pt (deg C): 249.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.92E-016 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 320.9 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6866.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.039E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -14.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8612 Biowin2 (Non-Linear Model) : 0.0198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8162 (weeks ) Biowin4 (Primary Survey Model) : 3.6642 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2907 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1444 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): 2.2E-011 Pa (1.65E-013 mm Hg) Log Koa (Koawin est ): 14.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+005 Octanol/air (Koa) model: 65.2 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 = 35.0700 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.113400 E-17 cm3/molecule-sec Half-Life = 10.106 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.10 (estimated) Volatilization from Water: Henry LC: 1.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.185E+012 hours (3.827E+011 days) Half-Life from Model Lake : 1.002E+014 hours (4.175E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0237 7.11 1000 Water 38.6 360 1000 Soil 61.4 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 573 hr
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