ChemSpider 2D Image | 3-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]-1H-indole | C21H25N7

3-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]-1H-indole

  • Molecular FormulaC21H25N7
  • Average mass375.470 Da
  • Monoisotopic mass375.217133 Da
  • ChemSpider ID18330121

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-carboxaldehyde, 2-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)hydrazone [ACD/Index Name]
3-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]-1H-indol [German] [ACD/IUPAC Name]
3-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}methyl]-1H-indole [ACD/IUPAC Name]
3-[(E)-{[2,6-Di(1-pyrrolidinyl)-4-pyrimidinyl]hydrazono}méthyl]-1H-indole [French] [ACD/IUPAC Name]
3-[(E)-{[2,6-Di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazono}methyl]-1H-indole
(E)-3-((2-(2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl)hydrazono)methyl)-1H-indole
1H-indole-3-carbaldehyde (2,6-dipyrrolidin-1-ylpyrimidin-4-yl)hydrazone
3-[(E)-{2-[2,6-di(pyrrolidin-1-yl)pyrimidin-4-yl]hydrazinylidene}methyl]-1H-indole
302944-81-6 [RN]
N-(1H-INDOL-3-YLMETHYLIDENEAMINO)-2,6-DIPYRROLIDIN-1-YLPYRIMIDIN-4-AMINE
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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: 664.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.8±3.0 kJ/mol
    Flash Point: 355.9±34.3 °C
    Index of Refraction: 1.737
    Molar Refractivity: 109.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 8.77
    ACD/KOC (pH 5.5): 41.91
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 308.99
    ACD/KOC (pH 7.4): 1477.54
    Polar Surface Area: 72 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 273.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-012  (Modified Grain method)
    Subcooled liquid VP: 1.52E-009 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):  1.213
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.315E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1583
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8598  (months      )
   Biowin4 (Primary Survey Model) :   2.7300  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3772
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8132
 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):  2.03E-007 Pa (1.52E-009 mm Hg)
  Log Koa (Koawin est  ): 16.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.8 
       Octanol/air (Koa) model:  4.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 432.9085 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.789 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.715E+005
      Log Koc:  5.757 

 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 = 2.504 (BCF = 319)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.73E+010  hours   (2.387E+009 days)
    Half-Life from Model Lake : 6.251E+011  hours   (2.604E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       8.28e-005       0.593        1000       
   Water     8.3             1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.67            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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