ChemSpider 2D Image | 6-Amino-1-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidinedione | C6H9N3O3

6-Amino-1-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC6H9N3O3
  • Average mass171.154 Da
  • Monoisotopic mass171.064392 Da
  • ChemSpider ID678484

More details:






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

2,4(1H,3H)-Pyrimidinedione, 6-amino-1-(2-hydroxyethyl)- [ACD/Index Name]
6-Amino-1-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-Amino-1-(2-hydroxyethyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-Amino-1-(2-hydroxyéthyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
56075-69-5 [RN]
6-amino-1-(2-hydroxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
6-Amino-1-(2-hydroxy-ethyl)-1H-pyrimidine-2,4-dione
6-amino-1-(2-hydroxyethyl)pyrimidine-2,4(1H,3H)-dione
6-amino-1-(2-hydroxyethyl)pyrimidine-2,4-dione
MFCD01191885
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00918912 [DBID]
ChemDiv2_003316 [DBID]
EU-0066530 [DBID]
ZINC00265670 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.572
    Molar Refractivity: 39.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -2.32
    ACD/LogD (pH 5.5): -1.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.20
    ACD/LogD (pH 7.4): -1.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.43
    Polar Surface Area: 96 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 60.7±3.0 dyne/cm
    Molar Volume: 120.5±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) =  -2.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  462.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  195.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.16E-011  (Modified Grain method)
        Subcooled liquid VP: 2.55E-009 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):  3.638e+005
           log Kow used: -2.44 (estimated)
           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:
           Aliphatic Amines
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.28E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.575E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.44  (KowWin est)
      Log Kaw used:  -13.590  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.150
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9786
       Biowin2 (Non-Linear Model)     :   0.9430
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0053  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7735  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5024
       Biowin6 (MITI Non-Linear Model):   0.3082
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1246
     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):  3.4E-007 Pa (2.55E-009 mm Hg)
      Log Koa (Koawin est  ): 11.150
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.82 
           Octanol/air (Koa) model:  0.0347 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.997 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.735 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.8204 E-12 cm3/molecule-sec
          Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.997 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.998 (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: -2.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.22E+012  hours   (5.082E+010 days)
        Half-Life from Model Lake : 1.331E+013  hours   (5.544E+011 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       6.67e-006       5.77         1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0713          3.24e+003    0          
         Persistence Time: 579 hr
    
    
    
    
                        

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