ChemSpider 2D Image | N-[4-Amino-6-(3,5-dimethyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]glycine | C13H20N6O4

N-[4-Amino-6-(3,5-dimethyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]glycine

  • Molecular FormulaC13H20N6O4
  • Average mass324.336 Da
  • Monoisotopic mass324.154602 Da
  • ChemSpider ID4103102

More details:

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

Glycine, N-[4-amino-6-(3,5-dimethyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]- [ACD/Index Name]
N-[4-Amino-6-(3,5-dimethyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]glycin [German] [ACD/IUPAC Name]
N-[4-Amino-6-(3,5-dimethyl-1-piperidinyl)-5-nitro-2-pyrimidinyl]glycine [ACD/IUPAC Name]
N-[4-Amino-6-(3,5-diméthyl-1-pipéridinyl)-5-nitro-2-pyrimidinyl]glycine [French] [ACD/IUPAC Name]
[4-Amino-6-(3,5-dimethyl-piperidin-1-yl)-5-nitro-pyrimidin-2-ylamino]-acetic acid
2-[[4-amino-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]acetic acid
716330-70-0 [RN]
N-[4-amino-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidin-2-yl]glycine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 621.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 329.6±34.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.41
    ACD/LogD (pH 7.4): -1.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 150 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 73.5±3.0 dyne/cm
    Molar Volume: 232.8±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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-018  (Modified Grain method)
    Subcooled liquid VP: 1.07E-015 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):  2.499e+005
       log Kow used: -1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13000 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.056E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -24.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0074
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3498
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4596
 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):  1.43E-013 Pa (1.07E-015 mm Hg)
  Log Koa (Koawin est  ): 23.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E+007 
       Octanol/air (Koa) model:  2.6E+010 
   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 = 236.0204 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  306.3
      Log Koc:  2.486 

 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: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.94E+022  hours   (3.308E+021 days)
    Half-Life from Model Lake : 8.662E+023  hours   (3.609E+022 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       3.3e-010        1.09         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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