ChemSpider 2D Image | BMS 582949 | C22H26N6O2

BMS 582949

  • Molecular FormulaC22H26N6O2
  • Average mass406.481 Da
  • Monoisotopic mass406.211731 Da
  • ChemSpider ID8584505

More details:

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

4-{[5-(Cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazin-6-carboxamid [German] [ACD/IUPAC Name]
4-{[5-(Cyclopropylcarbamoyl)-2-methylphenyl]amino}-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide [ACD/IUPAC Name]
4-{[5-(Cyclopropylcarbamoyl)-2-méthylphényl]amino}-5-méthyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide [French] [ACD/IUPAC Name]
623152-17-0 [RN]
BMS 582949
BMS-582949
CR743OME9E
Pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, 4-[[5-[(cyclopropylamino)carbonyl]-2-methylphenyl]amino]-5-methyl-N-propyl- [ACD/Index Name]
38P
4-((5-(cyclopropylcarbamoyl)-2-methylphenyl)amino)-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 114.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 10.05
ACD/KOC (pH 5.5): 181.52
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.05
ACD/KOC (pH 7.4): 181.53
Polar Surface Area: 100 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 53.1±7.0 dyne/cm
Molar Volume: 298.8±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  1.354
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -18.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8499
   Biowin2 (Non-Linear Model)     :   0.8660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9078  (months      )
   Biowin4 (Primary Survey Model) :   3.4267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0263
 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):  1.57E-010 Pa (1.18E-012 mm Hg)
  Log Koa (Koawin est  ): 22.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+004 
       Octanol/air (Koa) model:  1.18E+010 
   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 = 293.3206 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.255 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    :  1.57E+004
      Log Koc:  4.196 

 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 = 2.288 (BCF = 194.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.058E+017  hours   (1.274E+016 days)
    Half-Life from Model Lake : 3.336E+018  hours   (1.39E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       2.95e-008       0.875        1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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