ChemSpider 2D Image | 4-[(4-Methoxyphenyl)amino]-6-[(4-nitrophenyl)amino]-1,3,5-triazin-2(5H)-one | C16H14N6O4

4-[(4-Methoxyphenyl)amino]-6-[(4-nitrophenyl)amino]-1,3,5-triazin-2(5H)-one

  • Molecular FormulaC16H14N6O4
  • Average mass354.320 Da
  • Monoisotopic mass354.107666 Da
  • ChemSpider ID2135072

More details:

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

1,3,5-Triazin-2(5H)-one, 4-[(4-methoxyphenyl)amino]-6-[(4-nitrophenyl)amino]- [ACD/Index Name]
4-[(4-Methoxyphenyl)amino]-6-[(4-nitrophenyl)amino]-1,3,5-triazin-2(5H)-on [German] [ACD/IUPAC Name]
4-[(4-Methoxyphenyl)amino]-6-[(4-nitrophenyl)amino]-1,3,5-triazin-2(5H)-one [ACD/IUPAC Name]
4-[(4-Méthoxyphényl)amino]-6-[(4-nitrophényl)amino]-1,3,5-triazin-2(5H)-one [French] [ACD/IUPAC Name]
6-[(4-methoxyphenyl)amino]-4-[(4-nitrophenyl)amino]-1,3,5-triazin-2(1H)-one

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

ZINC03877134 [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: 528.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.4±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 91.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 6.61
ACD/KOC (pH 5.5): 116.93
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.53
Polar Surface Area: 133 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 64.3±7.0 dyne/cm
Molar Volume: 236.4±7.0 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-013  (Modified Grain method)
    Subcooled liquid VP: 5.1E-011 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):  56.01
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3020.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -18.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0618
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9185  (months      )
   Biowin4 (Primary Survey Model) :   3.0885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5836
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5986
 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):  6.8E-009 Pa (5.1E-011 mm Hg)
  Log Koa (Koawin est  ): 20.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  441 
       Octanol/air (Koa) model:  5.78E+007 
   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 = 106.0604 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 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    :  5.455E+004
      Log Koc:  4.737 

 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 = 0.768 (BCF = 5.855)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+017  hours   (5.441E+015 days)
    Half-Life from Model Lake : 1.425E+018  hours   (5.935E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2e-009          2.42         1000       
   Water     25.1            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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