Try beta.chemspider
- 3 of 3 defined stereocentres
1-[(1R,4R,5S)-4,5-Dihydroxy-3-(hydroxymethyl)-2-cyclopenten-1-yl]-2,4(1H,3H)-pyrimidinedione
c1cn(c(=O)[nH]c1=O)[C@@H]2C=C([C@H]([C@H]2O)O)CO
InChI=1S/C10H12N2O5/c13-4-5-3-6(9(16)8(5)15)12-2-1-7(14)11-10(12)17/h1-3,6,8-9,13,15-16H,4H2,(H,11,14,17)/t6-,8-,9+/m1/s1
FCWVOJUKQSHZIV-VDAHYXPESA-N
CSID:114254, http://www.chemspider.com/Chemical-Structure.114254.html (accessed 10:53, Apr 25, 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) = -2.68 Log Kow (Exper. database match) = -2.19 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.50 (Adapted Stein & Brown method) Melting Pt (deg C): 238.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-015 (Modified Grain method) Subcooled liquid VP: 2.56E-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): 9.729e+004 log Kow used: -2.19 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.061E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.19 (exp database) Log Kaw used: -15.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1094 Biowin2 (Non-Linear Model) : 0.9503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1482 (weeks ) Biowin4 (Primary Survey Model) : 3.8895 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5862 Biowin6 (MITI Non-Linear Model): 0.2193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1581 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.41E-011 Pa (2.56E-013 mm Hg) Log Koa (Koawin est ): 12.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.79E+004 Octanol/air (Koa) model: 2.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5379 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.222 Min 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 : 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: -2.19 (expkow database) Volatilization from Water: Henry LC: 1.76E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.156E+013 hours (2.148E+012 days) Half-Life from Model Lake : 5.625E+014 hours (2.344E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.00221 0.493 1000 Water 39.3 360 1000 Soil 60.7 720 1000 Sediment 0.0718 3.24e+003 0 Persistence Time: 567 hr
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