ChemSpider 2D Image | 7-Amino-1-methyl-3-(2-methyl-5-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium | C22H18F3N6O2

7-Amino-1-methyl-3-(2-methyl-5-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium

  • Molecular FormulaC22H18F3N6O2
  • Average mass455.412 Da
  • Monoisotopic mass455.143799 Da
  • ChemSpider ID7826909
  • Charge - Charge


More details:






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

7-Amino-1-methyl-3-(2-methyl-5-{[3-(trifluormethyl)benzoyl]amino}phenyl)-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium [German] [ACD/IUPAC Name]
7-Amino-1-methyl-3-(2-methyl-5-{[3-(trifluoromethyl)benzoyl]amino}phenyl)-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium [ACD/IUPAC Name]
7-Amino-1-méthyl-3-(2-méthyl-5-{[3-(trifluorométhyl)benzoyl]amino}phényl)-2-oxo-2,3-dihydropyrimido[4,5-d]pyrimidin-1-ium [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidinium, 7-amino-2,3-dihydro-1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo- [ACD/Index Name]
7MP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 103 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  793.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-020  (Modified Grain method)
    Subcooled liquid VP: 5.04E-016 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):  1.094e+005
       log Kow used: -3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049814 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.434E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.76  (KowWin est)
  Log Kaw used:  -23.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2751
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5507  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0532  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3552
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3229
 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):  6.72E-014 Pa (5.04E-016 mm Hg)
  Log Koa (Koawin est  ): 19.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E+007 
       Octanol/air (Koa) model:  7.5E+006 
   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 = 152.7640 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  4.584E+006
      Log Koc:  6.661 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.989E+021  hours   (3.745E+020 days)
    Half-Life from Model Lake : 9.806E+022  hours   (4.086E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.04e-009       1.57         1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr




                    

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