ChemSpider 2D Image | N~2~-(2-Fluorophenyl)-N~4~-(2-methoxyphenyl)-5-nitro-2,4,6-pyrimidinetriamine | C17H15FN6O3

N2-(2-Fluorophenyl)-N4-(2-methoxyphenyl)-5-nitro-2,4,6-pyrimidinetriamine

  • Molecular FormulaC17H15FN6O3
  • Average mass370.338 Da
  • Monoisotopic mass370.118958 Da
  • ChemSpider ID2524346

More details:

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

2,4,6-Pyrimidinetriamine, N2-(2-fluorophenyl)-N4-(2-methoxyphenyl)-5-nitro- [ACD/Index Name]
N2-(2-Fluorophenyl)-N4-(2-methoxyphenyl)-5-nitro-2,4,6-pyrimidinetriamine [ACD/IUPAC Name]
N2-(2-Fluorophényl)-N4-(2-méthoxyphényl)-5-nitro-2,4,6-pyrimidinetriamine [French] [ACD/IUPAC Name]
N2-(2-fluorophenyl)-N4-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
N2-(2-Fluorphenyl)-N4-(2-methoxyphenyl)-5-nitro-2,4,6-pyrimidintriamin [German] [ACD/IUPAC Name]
(2Z)-2-[(2-fluorophenyl)imino]-N6-(2-methoxyphenyl)-5-nitro-1,2-dihydropyrimidine-4,6-diamine
{6-amino-2-[(2-fluorophenyl)amino]-5-nitropyrimidin-4-yl}(2-methoxyphenyl)amine
2-N-(2-fluorophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
714925-90-3 [RN]
N-(2-Fluoro-phenyl)-N'-(2-methoxy-phenyl)-5-nitro-pyrimidine-2,4,6-triamine

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

ZINC04306388 [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: 579.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.1±32.9 °C
Index of Refraction: 1.718
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 323.69
ACD/KOC (pH 5.5): 2179.32
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 323.79
ACD/KOC (pH 7.4): 2179.95
Polar Surface Area: 131 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 71.3±3.0 dyne/cm
Molar Volume: 250.3±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-011  (Modified Grain method)
    Subcooled liquid VP: 5.24E-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):  55.82
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.221E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1131
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7715
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8764
 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):  6.99E-007 Pa (5.24E-009 mm Hg)
  Log Koa (Koawin est  ): 14.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29 
       Octanol/air (Koa) model:  59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.264E+004
      Log Koc:  4.514 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.225E+010  hours   (2.594E+009 days)
    Half-Life from Model Lake : 6.791E+011  hours   (2.83E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.65e-005       1.28         1000       
   Water     17.1            4.32e+003    1000       
   Soil      82.8            8.64e+003    1000       
   Sediment  0.0986          3.89e+004    0          
     Persistence Time: 3.78e+003 hr

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