ChemSpider 2D Image | N2-(4-ethoxyphenyl)-5-nitro-N4-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine | C17H22N6O4

N2-(4-ethoxyphenyl)-5-nitro-N4-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine

  • Molecular FormulaC17H22N6O4
  • Average mass374.394 Da
  • Monoisotopic mass374.170258 Da
  • ChemSpider ID3226716

More details:

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

2,4,6-Pyrimidinetriamine, N2-(4-ethoxyphenyl)-5-nitro-N4-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N2-(4-Ethoxyphenyl)-5-nitro-N4-(tetrahydro-2-furanylmethyl)-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
N2-(4-Éthoxyphényl)-5-nitro-N4-(tétrahydro-2-furanylméthyl)-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N2-(4-Ethoxyphenyl)-5-nitro-N4-(tetrahydro-2-furanylmethyl)-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]
N2-(4-ethoxyphenyl)-5-nitro-N4-(tetrahydrofuran-2-ylmethyl)pyrimidine-2,4,6-triamine
N2-(4-ethoxyphenyl)-5-nitro-N4-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
N2-(4-ethoxyphenyl)-5-nitro-N4-[(oxolan-2-yl)methyl]pyrimidine-2,4,6-triamine
{6-amino-2-[(4-ethoxyphenyl)amino]-5-nitropyrimidin-4-yl}(oxolan-2-ylmethyl)amine
2-N-(4-ethoxyphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
674351-98-5 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 652.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.5±34.3 °C
    Index of Refraction: 1.670
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.37
    ACD/KOC (pH 5.5): 455.39
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.47
    ACD/KOC (pH 7.4): 456.74
    Polar Surface Area: 140 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 271.8±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  16.38
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.707E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -14.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7306  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6619
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0206
 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):  4.64E-007 Pa (3.48E-009 mm Hg)
  Log Koa (Koawin est  ): 17.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47 
       Octanol/air (Koa) model:  3.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.2785 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1458
      Log Koc:  3.164 

 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 = 1.490 (BCF = 30.94)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.063E+012  hours   (3.776E+011 days)
    Half-Life from Model Lake : 9.887E+013  hours   (4.12E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       1.11e-007       1.09         1000       
   Water     8.07            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.153           3.89e+004    0          
     Persistence Time: 5.98e+003 hr

    Click to predict properties on the Chemicalize site


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