ChemSpider 2D Image | 4-{[5-(Methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide | C25H26N6O3

4-{[5-(Methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

  • Molecular FormulaC25H26N6O3
  • Average mass458.512 Da
  • Monoisotopic mass458.206635 Da
  • ChemSpider ID8451691
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

4-{[5-(Methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-6-carboxamid [German] [ACD/IUPAC Name]
4-{[5-(Methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide [ACD/IUPAC Name]
4-{[5-(Méthoxycarbamoyl)-2-méthylphényl]amino}-5-méthyl-N-[(1S)-1-phényléthyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide [French] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, 4-[[5-[(methoxyamino)carbonyl]-2-methylphenyl]amino]-5-methyl-N-[(1S)-1-phenylethyl]- [ACD/Index Name]
(S)-4-((5-(methoxycarbamoyl)-2-methylphenyl)amino)-5-methyl-N-(1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
4-[[5-[(METHOXYAMINO)CARBONYL]-2-METHYLPHENYL]AMINO]-5-METHYL-N-[(1S)-1-PHENYLETHYL]-PYRROLO-[2,1-F]-[1,2,4]TRIAZINE-6-CARBOXAMIDE
4-[[5-[[Methoxyamino]carbonyl]-2-methylphenyl]amino]-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid amide
427877-76-7 [RN]
pyrrolo[2,1-f][1,2,4]triazine analogue, 11j

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

287 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.67
ACD/KOC (pH 5.5): 931.21
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 98.66
ACD/KOC (pH 7.4): 931.10
Polar Surface Area: 110 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 352.5±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-017  (Modified Grain method)
    Subcooled liquid VP: 4.65E-014 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):  0.2032
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.984 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.82E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.452E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -20.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.5585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8690  (months      )
   Biowin4 (Primary Survey Model) :   3.1511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5269
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6153
 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):  6.2E-012 Pa (4.65E-014 mm Hg)
  Log Koa (Koawin est  ): 24.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+005 
       Octanol/air (Koa) model:  1.96E+012 
   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 = 299.7688 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.690 Min
   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    :  1.081E+006
      Log Koc:  6.034 

 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 = 2.736 (BCF = 545)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+019  hours   (5.923E+017 days)
    Half-Life from Model Lake : 1.551E+020  hours   (6.461E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       1.87e-008       0.856        1000       
   Water     7.76            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  6.98            1.3e+004     0          
     Persistence Time: 3.07e+003 hr




                    

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