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Search term: HXJVXAIDZJNZJK-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 11-{[2-(Dimethylamino)ethyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile | C19H21N5

11-{[2-(Dimethylamino)ethyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile

  • Molecular FormulaC19H21N5
  • Average mass319.404 Da
  • Monoisotopic mass319.179688 Da
  • ChemSpider ID630637

More details:






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

11-{[2-(Dimethylamino)ethyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
11-{[2-(Dimethylamino)ethyl]amino}-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
11-{[2-(Diméthylamino)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-(dimethylamino)ethyl]amino]-2,3-dihydro- [ACD/Index Name]
11-((2-(dimethylamino)ethyl)amino)-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
11-{[2-(dimethylamino)ethyl]amino}-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]pyridine-4-carbonitrile
307343-21-1 [RN]
4-(2-Dimethylamino-ethylamino)-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
AC1LF3KR
AGN-PC-0JVGJF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00312798 [DBID]
ChemDiv1_019560 [DBID]
EU-0068237 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 95.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.46
ACD/KOC (pH 7.4): 14.14
Polar Surface Area: 56 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 250.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-011  (Modified Grain method)
    Subcooled liquid VP: 6.58E-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):  0.6091
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.993 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 :   7.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.353E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -15.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5728
   Biowin2 (Non-Linear Model)     :   0.5353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8715  (months      )
   Biowin4 (Primary Survey Model) :   2.7883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3681
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3691
 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):  8.77E-007 Pa (6.58E-009 mm Hg)
  Log Koa (Koawin est  ): 19.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42 
       Octanol/air (Koa) model:  2.34E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9382 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.59E+004
      Log Koc:  4.662 

 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 = 2.747 (BCF = 558.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+014  hours   (5.618E+012 days)
    Half-Life from Model Lake : 1.471E+015  hours   (6.129E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       6.87e-009       2.27         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr




                    

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