ChemSpider 2D Image | N-{5-[(5-{[3-(Dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-4-formamido-1-methyl-1H-pyrrole-2-carboxamide | C24H32N8O4

N-{5-[(5-{[3-(Dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-4-formamido-1-methyl-1H-pyrrole-2-carboxamide

  • Molecular FormulaC24H32N8O4
  • Average mass496.562 Da
  • Monoisotopic mass496.254639 Da
  • ChemSpider ID168514

More details:






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

1H-Pyrrole-2-carboxamide, N-[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-4-[[[4-(formylamino)-1-methyl-1H-pyrrol-2-yl]carbonyl]amino]-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}-4-(formylamino)-1-methyl-1H-pyrrole-2-carboxamide
N-{5-[(5-{[3-(Dimethylamino)propyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}-4-formamido-1-methyl-1H-pyrrol-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}-4-formamido-1-methyl-1H-pyrrole-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}-4-formamido-1-méthyl-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrrole-2-carboxamide, N-(5-(((3-(dimethylamino)propyl)amino)carbonyl)-1-methyl-1H-pyrrol-3-yl)-4-(((4-(formylamino)-1-methyl-1H-pyrrol-2-yl)carbonyl)amino)-1-methyl-
1H-Pyrrole-2-carboxamide, N-[5-[[[5-[[[3-(dimethylamino)propyl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]amino]carbonyl]-1-methyl-1H-pyrrol-3-yl]-4-(formylamino)-1-methyl-
2N-(3-dimethylaminopropyl)-4-[4-(4-formamido-1-methyl-1H-2-pyrrolylcarboxamido)-1-methyl-1H-2-pyrrolylcarboxamido]-1-methyl-1H-2-pyrrolecarboxamide
2N-[5-(3-dimethylaminopropylcarbamoyl)-1-methyl-1H-3-pyrrolyl]-4-(4-formamido-1-methyl-1H-2-pyrrolylcarboxamido)-1-methyl-1H-2-pyrrolecarboxamide
65361-29-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS211348 [DBID]
AIDS-211348 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±31.5 °C
Index of Refraction: 1.636
Molar Refractivity: 136.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 134 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 379.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  863.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-021  (Modified Grain method)
    Subcooled liquid VP: 5.86E-018 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):  10.5
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  346.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.094E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -29.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1465
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1439
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4027
 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):  7.81E-016 Pa (5.86E-018 mm Hg)
  Log Koa (Koawin est  ): 32.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.84E+009 
       Octanol/air (Koa) model:  3.52E+019 
   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    :  1.078E+006
      Log Koc:  6.033 

 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 = 0.973 (BCF = 9.398)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.177E+028  hours   (2.157E+027 days)
    Half-Life from Model Lake : 5.648E+029  hours   (2.353E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       4.74e-014       0.882        1000       
   Water     18.9            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 3.51e+003 hr




                    

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