ChemSpider 2D Image | Ethyl [(1-methoxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]carbamate | C9H11N3O6

Ethyl [(1-methoxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]carbamate

  • Molecular FormulaC9H11N3O6
  • Average mass257.200 Da
  • Monoisotopic mass257.064789 Da
  • ChemSpider ID1224688

More details:






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

[(1-Méthoxy-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)carbonyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1,2,3,4-tetrahydro-1-methoxy-2,4-dioxo-5-pyrimidinyl)carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl [(1-methoxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]carbamate [ACD/IUPAC Name]
Ethyl-[(1-methoxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]carbamat [German] [ACD/IUPAC Name]
320420-14-2 [RN]
ethyl N-(1-methoxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonyl)carbamate
ethyl N-(1-methoxy-2,4-dioxo-3H-pyrimidine-5-carbonyl)carbamate
ethyl N-[(1-methoxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)carbonyl]carbamate
ETHYL-N-[(1-METHOXY-2,4-DIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINYL)CARBONYL]CARBAMATE
MFCD00172942 [MDL number]

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

ZINC01397132 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.559
    Molar Refractivity: 56.5±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.73
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.94
    ACD/LogD (pH 7.4): -0.96
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.94
    Polar Surface Area: 114 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 61.2±5.0 dyne/cm
    Molar Volume: 174.8±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) =  -0.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  579.30  (Adapted Stein & Brown method)
        Melting Pt (deg C):  249.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.22E-013  (Modified Grain method)
        Subcooled liquid VP: 2.55E-010 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):  1899
           log Kow used: -0.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9266.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.47E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.643E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.30  (KowWin est)
      Log Kaw used:  -16.650  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.350
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6251
       Biowin2 (Non-Linear Model)     :   0.3444
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6308  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4767  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0034
       Biowin6 (MITI Non-Linear Model):   0.0121
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6294
     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):  3.4E-008 Pa (2.55E-010 mm Hg)
      Log Koa (Koawin est  ): 16.350
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  88.2 
           Octanol/air (Koa) model:  5.5E+003 
       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 =  15.7621 E-12 cm3/molecule-sec
          Half-Life =     0.679 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.143 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): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  23.51
          Log Koc:  1.371 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.173E-002  L/mol-sec
      Kb Half-Life at pH 8:     111.836  days   
      Kb Half-Life at pH 7:       3.062  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.47E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.717E+015  hours   (7.152E+013 days)
        Half-Life from Model Lake : 1.873E+016  hours   (7.803E+014 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       4.48e-008       14.8         1000       
       Water     46.1            900          1000       
       Soil      53.8            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 977 hr
    
    
    
    
                        

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