ChemSpider 2D Image | N~4~-(4-Chlorophenyl)-5-nitro-N~2~-(tetrahydro-2-furanylmethyl)-2,4,6-pyrimidinetriamine | C15H17ClN6O3

N4-(4-Chlorophenyl)-5-nitro-N2-(tetrahydro-2-furanylmethyl)-2,4,6-pyrimidinetriamine

  • Molecular FormulaC15H17ClN6O3
  • Average mass364.787 Da
  • Monoisotopic mass364.105072 Da
  • ChemSpider ID3021366

More details:

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

2,4,6-Pyrimidinetriamine, N4-(4-chlorophenyl)-5-nitro-N2-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
N4-(4-Chlorophenyl)-5-nitro-N2-(tetrahydro-2-furanylmethyl)-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
N4-(4-Chlorophényl)-5-nitro-N2-(tétrahydro-2-furanylméthyl)-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N4-(4-chlorophenyl)-5-nitro-N2-(tetrahydrofuran-2-ylmethyl)pyrimidine-2,4,6-triamine
N4-(4-Chlorphenyl)-5-nitro-N2-(tetrahydro-2-furanylmethyl)-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]
[4-amino-6-(4-chloroanilino)-5-nitro-pyrimidin-2-yl]-(tetrahydrofurfuryl)amine
{6-amino-5-nitro-2-[(oxolan-2-ylmethyl)amino]pyrimidin-4-yl}(4-chlorophenyl)amine
4-N-(4-chlorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
836644-58-7 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 598.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.7±32.9 °C
    Index of Refraction: 1.711
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.71
    ACD/KOC (pH 5.5): 1036.28
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 115.05
    ACD/KOC (pH 7.4): 1039.43
    Polar Surface Area: 131 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 77.7±3.0 dyne/cm
    Molar Volume: 243.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-011  (Modified Grain method)
    Subcooled liquid VP: 9.2E-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):  105.3
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.337E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9622
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7128  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5473
 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):  1.23E-006 Pa (9.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45 
       Octanol/air (Koa) model:  475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.1051 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1799
      Log Koc:  3.255 

 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 = 0.815 (BCF = 6.529)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.477E+011  hours   (3.949E+010 days)
    Half-Life from Model Lake : 1.034E+013  hours   (4.308E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       7.78e-007       1.12         1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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