ChemSpider 2D Image | MFCD02366981 | C22H27N5

MFCD02366981

  • Molecular FormulaC22H27N5
  • Average mass361.483 Da
  • Monoisotopic mass361.226654 Da
  • ChemSpider ID2409144

More details:

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

11-{[3-(Diethylamino)propyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
11-{[3-(Diethylamino)propyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
11-{[3-(Diéthylamino)propyl]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-[[3-(diethylamino)propyl]amino]-2,3-dihydro- [ACD/Index Name]
MFCD02366981
11-((3-(diethylamino)propyl)amino)-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
11-{[3-(diethylamino)propyl]amino}-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]pyridine-4-carbonitrile
16-{[3-(diethylamino)propyl]amino}-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2(7),3,5,8,10,15-hexaene-10-carbonitrile
384802-64-6 [RN]
4-(3-Diethylamino-propylamino)-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile

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

BAS 08138832 [DBID]
EU-0054012 [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: 1.653
    Molar Refractivity: 109.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.37
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 1.38
    ACD/KOC (pH 7.4): 7.36
    Polar Surface Area: 56 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 298.6±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-012  (Modified Grain method)
    Subcooled liquid VP: 8.42E-010 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):  0.01879
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63722 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 :   1.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5528
   Biowin2 (Non-Linear Model)     :   0.3879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7785  (months      )
   Biowin4 (Primary Survey Model) :   2.7275  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3451
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2911
 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):  1.12E-007 Pa (8.42E-010 mm Hg)
  Log Koa (Koawin est  ): 21.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.7 
       Octanol/air (Koa) model:  2.94E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.5286 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.991 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    :  3.161E+005
      Log Koc:  5.500 

 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 = 3.882 (BCF = 7616)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.116E+013  hours   (2.548E+012 days)
    Half-Life from Model Lake : 6.672E+014  hours   (2.78E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       8.16e-008       1.98         1000       
   Water     2.52            1.44e+003    1000       
   Soil      51.2            2.88e+003    1000       
   Sediment  46.3            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

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