ChemSpider 2D Image | N-(2-{[4-(9-Acridinylamino)phenyl]amino}-2-oxoethyl)-4-amino-1-methyl-1H-pyrrole-2-carboxamide | C27H24N6O2

N-(2-{[4-(9-Acridinylamino)phenyl]amino}-2-oxoethyl)-4-amino-1-methyl-1H-pyrrole-2-carboxamide

  • Molecular FormulaC27H24N6O2
  • Average mass464.518 Da
  • Monoisotopic mass464.196075 Da
  • ChemSpider ID115722

More details:

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

1H-Pyrrole-2-carboxamide, N-[2-[[4-(9-acridinylamino)phenyl]amino]-2-oxoethyl]-4-amino-1-methyl- [ACD/Index Name]
N-(2-{[4-(9-Acridinylamino)phenyl]amino}-2-oxoethyl)-4-amino-1-methyl-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-(2-{[4-(9-Acridinylamino)phenyl]amino}-2-oxoethyl)-4-amino-1-methyl-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N-(2-{[4-(9-Acridinylamino)phényl]amino}-2-oxoéthyl)-4-amino-1-méthyl-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
N-(2-{[4-(Acridin-9-ylamino)phenyl]amino}-2-oxoethyl)-4-amino-1-methyl-1H-pyrrole-2-carboxamide
126092-91-9 [RN]
1H-Pyrrole-2-carboxamide, N-(2-((4-(9-acridinylamino)phenyl)amino)-2-oxoethyl)-4-amino-1-methyl-
Mepyga
N-(2-((4-(9-acridinylamino)phenyl)amino)-2-oxoethyl)-4-amino-1-methyl-1H-pyrrole-2-carboxamide
N-[4-(ACRIDIN-9-YLAMINO)PHENYL]-2-[(4-AMINO-1-METHYLPYRROL-2-YL)FORMAMIDO]ACETAMIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 792.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 432.8±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 133.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 16.70
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 39.02
ACD/KOC (pH 7.4): 432.13
Polar Surface Area: 114 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 344.3±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  795.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-020  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  0.1557
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.585 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.243E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -22.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4792
   Biowin2 (Non-Linear Model)     :   0.1172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7943  (months      )
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5671
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2449
 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):  5.64E-014 Pa (4.23E-016 mm Hg)
  Log Koa (Koawin est  ): 26.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E+007 
       Octanol/air (Koa) model:  2.69E+013 
   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 = 408.5081 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.852 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.451E+006
      Log Koc:  6.736 

 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 = 1.806 (BCF = 63.9)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.171E+021  hours   (1.321E+020 days)
    Half-Life from Model Lake : 3.459E+022  hours   (1.441E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       1.31e-008       0.628        1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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