ChemSpider 2D Image | 6-Amino-1-(2-furylmethyl)-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde | C10H9N3O4

6-Amino-1-(2-furylmethyl)-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde

  • Molecular FormulaC10H9N3O4
  • Average mass235.196 Da
  • Monoisotopic mass235.059311 Da
  • ChemSpider ID6331661

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-Pyrimidinecarboxaldehyde, 6-amino-1-(2-furanylmethyl)-1,2,3,4-tetrahydro-2,4-dioxo- [ACD/Index Name]
5-pyrimidinecarboxaldehyde, 6-amino-1-(2-furanylmethyl)-1,2-dihydro-4-hydroxy-2-oxo-
6-Amino-1-(2-furylmethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidincarbaldehyd [German] [ACD/IUPAC Name]
6-Amino-1-(2-furylmethyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde [ACD/IUPAC Name]
6-Amino-1-(2-furylméthyl)-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinecarbaldéhyde [French] [ACD/IUPAC Name]
6-Amino-1-(2-furylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
6-Amino-1-(2-furylmethyl)-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carbaldehyde
6-amino-1-(furan-2-ylmethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
890095-55-3 [RN]
4-amino-3-(2-furylmethyl)-2,6-dioxo-1,3-dihydropyrimidine-5-carbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06658091 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.676
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.99
    ACD/LogD (pH 5.5): -1.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.97
    ACD/LogD (pH 7.4): -1.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.99
    Polar Surface Area: 106 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 81.2±3.0 dyne/cm
    Molar Volume: 151.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  511.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  217.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.22E-010  (Modified Grain method)
        Subcooled liquid VP: 1.4E-008 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):  2835
           log Kow used: -0.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.9272e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aldehydes
           Aliphatic Amines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.04E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.332E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.36  (KowWin est)
      Log Kaw used:  -13.607  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.247
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0740
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7262  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7483  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4261
       Biowin6 (MITI Non-Linear Model):   0.1723
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8423
     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):  1.87E-006 Pa (1.4E-008 mm Hg)
      Log Koa (Koawin est  ): 13.247
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.61 
           Octanol/air (Koa) model:  4.34 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.983 
           Mackay model           :  0.992 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 149.0562 E-12 cm3/molecule-sec
          Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.861 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.028000 E-17 cm3/molecule-sec
          Half-Life =    40.929 Days (at 7E11 mol/cm3)
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  36.97
          Log Koc:  1.568 
    
     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: -0.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.487E+012  hours   (6.194E+010 days)
        Half-Life from Model Lake : 1.622E+013  hours   (6.757E+011 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       7.77e-007       1.72         1000       
       Water     46.2            900          1000       
       Soil      53.8            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 977 hr
    
    
    
    
                        

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