ChemSpider 2D Image | N'-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-piperazinyl}carbonyl)-1H-indol-5-yl]-N,N-dimethylimidoformamide | C24H31N7O

N'-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-piperazinyl}carbonyl)-1H-indol-5-yl]-N,N-dimethylimidoformamide

  • Molecular FormulaC24H31N7O
  • Average mass433.549 Da
  • Monoisotopic mass433.259003 Da
  • ChemSpider ID400572

  • Double-bond stereo - Double-bond stereo

More details:

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

Methanimidamide, N,N-dimethyl-N'-[2-[[4-[3-[(1-methylethyl)amino]-2-pyridinyl]-1-piperazinyl]carbonyl]-1H-indol-5-yl]- [ACD/Index Name]
N'-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-piperazinyl}carbonyl)-1H-indol-5-yl]-N,N-dimethylimidoformamid [German] [ACD/IUPAC Name]
N'-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-piperazinyl}carbonyl)-1H-indol-5-yl]-N,N-dimethylimidoformamide [ACD/IUPAC Name]
N'-[2-({4-[3-(Isopropylamino)-2-pyridinyl]-1-pipérazinyl}carbonyl)-1H-indol-5-yl]-N,N-diméthylimidoformamide [French] [ACD/IUPAC Name]
Piperazine, 1-((5-(((dimethylamino)methylene)amino)-1H-indol-2-yl)carbonyl)-4-(3-((1-methylethyl)amino)-2-pyridinyl)-
Piperazine, 1-[[5-[[(dimethylamino)methylene]amino]-1H-indol-2-yl]carbonyl]-4-[3-[(1-methylethyl)amino]-2-pyridinyl]-
144674-89-5 [RN]
PIPERAZINE,1-((5-(((DIMETHYLAMINO)METHYLENE)AMINO)-1H-INDOL-2-YL)CARBONYL)-4-(3-((ISOPROPYL)AMINO)-PYRIDIN-2-YL)-

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

AIDS005337 [DBID]
AIDS-005337 [DBID]
U-89674 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 682.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.1±3.0 kJ/mol
Flash Point: 366.6±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -1.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.68
Polar Surface Area: 80 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 349.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 5.13E-011 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):  6.977
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9332.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -23.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1577
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5829  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0125  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6904
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2415
 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):  6.84E-009 Pa (5.13E-011 mm Hg)
  Log Koa (Koawin est  ): 25.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  439 
       Octanol/air (Koa) model:  1.77E+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 = 275.6252 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.941 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    :  6.953E+005
      Log Koc:  5.842 

 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 = 1.494 (BCF = 31.17)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.08E+021  hours   (2.116E+020 days)
    Half-Life from Model Lake : 5.541E+022  hours   (2.309E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       1.7e-014        0.931        1000       
   Water     7.98            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.155           3.89e+004    0          
     Persistence Time: 6.01e+003 hr

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