ChemSpider 2D Image | 6-[N-(2-Hydroxyethyl)amino]-1,3-dimethyl-2,4(1H,3H)-dione | C8H13N3O3

6-[N-(2-Hydroxyethyl)amino]-1,3-dimethyl-2,4(1H,3H)-dione

  • Molecular FormulaC8H13N3O3
  • Average mass199.207 Da
  • Monoisotopic mass199.095688 Da
  • ChemSpider ID1361824

More details:






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

2,4(1H,3H)-Pyrimidinedione, 6-[(2-hydroxyethyl)amino]-1,3-dimethyl- [ACD/Index Name]
5770-44-5 [RN]
6-[(2-hydroxyethyl)amino]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
6-[(2-Hydroxyethyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
6-[(2-Hydroxyethyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
6-[(2-Hydroxyéthyl)amino]-1,3-diméthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
6-[(2-Hydroxyethyl)amino]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione
6-[N-(2-Hydroxyethyl)amino]-1,3-dimethyl-2,4(1H,3H)-dione
[5770-44-5] [RN]
1,3-dimethyl-1-methylazourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AB-323/25048033 [DBID]
CCRIS 4693 [DBID]
ZINC02023479 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 346.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.4±6.0 kJ/mol
    Flash Point: 163.2±30.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 49.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): -0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 16.39
    ACD/LogD (pH 7.4): -0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.40
    Polar Surface Area: 73 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 148.3±5.0 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) =  -1.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  412.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  171.70  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.42E-009  (Modified Grain method)
        Subcooled liquid VP: 7.96E-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):  6.988e+004
           log Kow used: -1.77 (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 :   3.03E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.077E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.77  (KowWin est)
      Log Kaw used:  -12.907  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.137
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9653
       Biowin2 (Non-Linear Model)     :   0.9174
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9434  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7331  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4198
       Biowin6 (MITI Non-Linear Model):   0.1709
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.9654
     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):  1.06E-005 Pa (7.96E-008 mm Hg)
      Log Koa (Koawin est  ): 11.137
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.283 
           Octanol/air (Koa) model:  0.0337 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.911 
           Mackay model           :  0.958 
           Octanol/air (Koa) model:  0.729 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.9095 E-12 cm3/molecule-sec
          Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.397 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): 0.934 (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: -1.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.727E+011  hours   (1.136E+010 days)
        Half-Life from Model Lake : 2.975E+012  hours   (1.24E+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       1.01e-006       2.74         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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