ChemSpider 2D Image | N-{5-[(5-{[3-(Dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-imidazole-2-carboxamide | C22H30N8O3

N-{5-[(5-{[3-(Dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-imidazole-2-carboxamide

  • Molecular FormulaC22H30N8O3
  • Average mass454.525 Da
  • Monoisotopic mass454.244080 Da
  • ChemSpider ID115914

More details:

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

1H-Imidazole-2-carboxamide, N-[5-[[[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-1-methyl- [ACD/Index Name]
N-{5-[(5-{[3-(Dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-imidazol-2-carboxamid [German] [ACD/IUPAC Name]
N-{5-[(5-{[3-(Dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-1-methyl-1H-imidazole-2-carboxamide [ACD/IUPAC Name]
N-{5-[(5-{[3-(Diméthylamino)propyl]carbamoyl}-1-méthyl-1H-pyrrol-3-yl)carbamoyl]-1-méthyl-1H-pyrrol-3-yl}-1-méthyl-1H-imidazole-2-carboxamide [French] [ACD/IUPAC Name]
129601-50-9 [RN]
1H-Imidazole-2-carboxamide, N-(5-(((5-(((3-(dimethylamino)propyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-1-methyl-
1-methylimidazole-2-carboxamide netropsin
2-ImN
Impypy-Dp

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: 1.638
Molar Refractivity: 126.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 350.4±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-020  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  17.96
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3551.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.035E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -24.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9563
   Biowin2 (Non-Linear Model)     :   0.9172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7773  (months      )
   Biowin4 (Primary Survey Model) :   3.5202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1454
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8349
 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):  4.17E-014 Pa (3.13E-016 mm Hg)
  Log Koa (Koawin est  ): 26.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+007 
       Octanol/air (Koa) model:  1.47E+014 
   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 = 291.2448 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.442 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    :  2.024E+004
      Log Koc:  4.306 

 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 = 1.004 (BCF = 10.1)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+023  hours   (7.821E+021 days)
    Half-Life from Model Lake : 2.048E+024  hours   (8.532E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       3.9e-010        0.882        1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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