ChemSpider 2D Image | N-ethyl-4-(2-methyl-5-(methoxycarbamoyl)phenylamino)-5-methylpyrrolo(2,1-f)(1,2,4)triazine-6-carboxamide | C19H22N6O3

N-ethyl-4-(2-methyl-5-(methoxycarbamoyl)phenylamino)-5-methylpyrrolo(2,1-f)(1,2,4)triazine-6-carboxamide

  • Molecular FormulaC19H22N6O3
  • Average mass382.416 Da
  • Monoisotopic mass382.175354 Da
  • ChemSpider ID8310006

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

N-ethyl-4-(2-methyl-5-(methoxycarbamoyl)phenylamino)-5-methylpyrrolo(2,1-f)(1,2,4)triazine-6-carboxamide
N-Ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-carboxamid [German] [ACD/IUPAC Name]
N-Ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide [ACD/IUPAC Name]
N-Éthyl-4-{[5-(méthoxycarbamoyl)-2-méthylphényl]amino}-5-méthylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide [French] [ACD/IUPAC Name]
Pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, N-ethyl-4-[[5-[(methoxyamino)carbonyl]-2-methylphenyl]amino]-5-methyl- [ACD/Index Name]
427878-02-2 [RN]
N-Ethyl 4-((5-(Methoxycarbamoyl)-2-methylphenyl)-amino)-5-methylpyrrolo[2,1-f ][1,2,4]triazine-6-carboxamide
N-ethyl-4-((5-(methoxycarbamoyl)-2-methylphenyl)amino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
N-ETHYL-4-[[5-[(METHOXYAMINO)CARBONYL]-2-METHYLPHENYL]AMINO]-5-METHYL-PYRROLO-[2,1-F]-[1,2,4]-TRIAZINE-6-CARBOXAMIDE
N-Ethyl-4-[[5-[[methoxyamino]carbonyl]-2-methylphenyl]amino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

279 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 104.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.12
ACD/KOC (pH 5.5): 112.03
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 112.04
Polar Surface Area: 110 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 284.7±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-015  (Modified Grain method)
    Subcooled liquid VP: 5.31E-012 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):  15.1
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5418.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -19.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.3815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0152  (months      )
   Biowin4 (Primary Survey Model) :   3.2560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2824
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3635
 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):  7.08E-010 Pa (5.31E-012 mm Hg)
  Log Koa (Koawin est  ): 22.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.24E+003 
       Octanol/air (Koa) model:  3.72E+009 
   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 = 291.0183 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.463 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    :  2.999E+004
      Log Koc:  4.477 

 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 = 1.478 (BCF = 30.06)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+018  hours   (4.377E+016 days)
    Half-Life from Model Lake : 1.146E+019  hours   (4.775E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.91e-009       0.882        1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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