ChemSpider 2D Image | Ethyl N-(6-amino-5-nitro-4-pyrimidinyl)glycinate | C8H11N5O4

Ethyl N-(6-amino-5-nitro-4-pyrimidinyl)glycinate

  • Molecular FormulaC8H11N5O4
  • Average mass241.204 Da
  • Monoisotopic mass241.081100 Da
  • ChemSpider ID2231928

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

Ethyl N-(6-amino-5-nitro-4-pyrimidinyl)glycinate [ACD/IUPAC Name]
Ethyl-N-(6-amino-5-nitro-4-pyrimidinyl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(6-amino-5-nitro-4-pyrimidinyl)-, ethyl ester [ACD/Index Name]
N-(6-Amino-5-nitro-4-pyrimidinyl)glycinate d'éthyle [French] [ACD/IUPAC Name]
(6-Amino-5-nitro-pyrimidin-4-ylamino)-acetic acid ethyl ester
22386-74-9 [RN]
ethyl (6-amino-5-nitropyrimidin-4-yl)glycinate
ethyl 2-((6-amino-5-nitropyrimidin-4-yl)amino)acetate
ethyl 2-[(6-amino-5-nitropyrimidin-4-yl)amino]acetate
ethyl N-(6-amino-5-nitropyrimidin-4-yl)glycinate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0062391 [DBID]
ZINC03912539 [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: 465.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.4±28.7 °C
    Index of Refraction: 1.640
    Molar Refractivity: 58.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 6.95
    ACD/KOC (pH 5.5): 139.37
    ACD/LogD (pH 7.4): 1.41
    ACD/BCF (pH 7.4): 6.96
    ACD/KOC (pH 7.4): 139.49
    Polar Surface Area: 136 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 76.1±3.0 dyne/cm
    Molar Volume: 162.5±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) =  -0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-007  (Modified Grain method)
    Subcooled liquid VP: 1.46E-005 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):  5.5e+004
       log Kow used: -0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6783e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.376E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.37  (KowWin est)
  Log Kaw used:  -11.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0344
   Biowin2 (Non-Linear Model)     :   0.0654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0572
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1152
 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):  0.00195 Pa (1.46E-005 mm Hg)
  Log Koa (Koawin est  ): 11.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0527 
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.682 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4083 E-12 cm3/molecule-sec
      Half-Life =     2.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.62
      Log Koc:  1.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.542E+009  hours   (3.976E+008 days)
    Half-Life from Model Lake : 1.041E+011  hours   (4.337E+009 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       1.42e-006       58.2         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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