ChemSpider 2D Image | 4-Chloro-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile | C15H10ClN3

4-Chloro-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile

  • Molecular FormulaC15H10ClN3
  • Average mass267.713 Da
  • Monoisotopic mass267.056335 Da
  • ChemSpider ID316259

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

11-Chlor-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazol-4-carbonitril [German] [ACD/IUPAC Name]
11-Chloro-2,3-dihydro-1H-cyclopenta[4,5]pyrido[1,2-a]benzimidazole-4-carbonitrile [ACD/IUPAC Name]
11-Chloro-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-chloro-2,3-dihydro- [ACD/Index Name]
4-Chloro-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
11-chloro-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]pyridine-4-c arbonitrile
11-chloro-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cyclopenta[1,2-d]pyridine-4-carbonitrile
11-chloro-2,3-dihydro-1H-benzo[4,5]imidazo[1,2-a]cyclopenta[d]pyridine-4-carbonitrile
122062-43-5 [RN]
AC1L783P
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/36011055 [DBID]
BAS 00312783 [DBID]
NSC611524 [DBID]
ZINC00226306 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.764
    Molar Refractivity: 75.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 748.75
    ACD/KOC (pH 5.5): 3972.00
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 749.02
    ACD/KOC (pH 7.4): 3973.42
    Polar Surface Area: 41 Å2
    Polarizability: 29.7±0.5 10-24cm3
    Surface Tension: 59.4±7.0 dyne/cm
    Molar Volume: 181.6±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-007 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):  0.09333
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -7.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1689  (months      )
   Biowin4 (Primary Survey Model) :   3.0939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0653
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3115
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 12.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9392 E-12 cm3/molecule-sec
      Half-Life =     2.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7688
      Log Koc:  3.886 

 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 = 2.843 (BCF = 696.9)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+006  hours   (5.622E+004 days)
    Half-Life from Model Lake : 1.472E+007  hours   (6.133E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0177          65.2         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.36            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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