ChemSpider 2D Image | 6-Ethyl-5-(4-fluoro-3-nitrophenyl)-2,4-pyrimidinediamine | C12H12FN5O2

6-Ethyl-5-(4-fluoro-3-nitrophenyl)-2,4-pyrimidinediamine

  • Molecular FormulaC12H12FN5O2
  • Average mass277.254 Da
  • Monoisotopic mass277.097504 Da
  • ChemSpider ID169160

More details:

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

2,4-Pyrimidinediamine, 6-ethyl-5-(4-fluoro-3-nitrophenyl)- [ACD/Index Name]
6-Ethyl-5-(4-fluor-3-nitrophenyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
6-Ethyl-5-(4-fluoro-3-nitrophenyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
6-Éthyl-5-(4-fluoro-3-nitrophényl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
6-ethyl-5-(4-fluoro-3-nitrophenyl)pyrimidine-2,4-diamine
113494-35-2 [RN]
128-64-3 [RN]
2,4-diamino-5-(4-fluoro-3-nitrophenyl)-6-ethylpyrimidine
4'-Fluoro-3'-nitropyrimethamine
4-Fnpm

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.4±32.9 °C
Index of Refraction: 1.657
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 21.70
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.44
ACD/KOC (pH 7.4): 193.12
Polar Surface Area: 124 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 68.5±3.0 dyne/cm
Molar Volume: 194.6±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-007 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):  203
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -10.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9123
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6652  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6289
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4213
 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):  4.4E-005 Pa (3.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0682 
       Octanol/air (Koa) model:  0.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.778 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1847
      Log Koc:  3.266 

 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 = 0.673 (BCF = 4.711)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+009  hours   (6.063E+007 days)
    Half-Life from Model Lake : 1.587E+010  hours   (6.614E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.62e-005       1.28         1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.5e+003 hr

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