ChemSpider 2D Image | MFCD03287215 | C21H25N5

MFCD03287215

  • Molecular FormulaC21H25N5
  • Average mass347.457 Da
  • Monoisotopic mass347.210999 Da
  • ChemSpider ID661266

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

11-{[2-(Diethylamino)ethyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
11-{[2-(Diethylamino)ethyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
11-{[2-(Diéthylamino)éthyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [French] [ACD/IUPAC Name]
1H-Cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile, 11-[[2-(diethylamino)ethyl]amino]-2,3-dihydro- [ACD/Index Name]
MFCD03287215
11-((2-(diethylamino)ethyl)amino)-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
11-{[2-(diethylamino)ethyl]amino}-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]pyridine-4-carbonitrile
163080-64-6 [RN]
4-(2-Diethylamino-ethylamino)-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
AC1LFM8F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0054002 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 104.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.44
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 1.47
    ACD/KOC (pH 7.4): 8.75
    Polar Surface Area: 56 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 282.5±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.06001
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1092 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 :   1.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.986E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -15.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5595
   Biowin2 (Non-Linear Model)     :   0.4361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8095  (months      )
   Biowin4 (Primary Survey Model) :   2.7478  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3527
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3171
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 20.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  1.26E+008 
   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 = 128.1156 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   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    :  1.714E+005
      Log Koc:  5.234 

 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 = 3.504 (BCF = 3188)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.966E+013  hours   (3.319E+012 days)
    Half-Life from Model Lake :  8.69E+014  hours   (3.621E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       3.66e-008       2            1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.3            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr

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