ChemSpider 2D Image | 11-(Pentylamino)-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile | C21H24N4

11-(Pentylamino)-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile

  • Molecular FormulaC21H24N4
  • Average mass332.442 Da
  • Monoisotopic mass332.200104 Da
  • ChemSpider ID4328321

More details:

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

11-(Pentylamino)-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isochinolin-6-carbonitril [German] [ACD/IUPAC Name]
11-(Pentylamino)-7,8,9,10-tétrahydrobenzimidazo[1,2-b]isoquinoléine-6-carbonitrile [French] [ACD/IUPAC Name]
11-(Pentylamino)-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile [ACD/IUPAC Name]
Benzimidazo[1,2-b]isoquinoline-6-carbonitrile, 7,8,9,10-tetrahydro-11-(pentylamino)- [ACD/Index Name]
11-(pentylamino)-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
11-(pentylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
11-Pentylamino-7,8,9,10-tetrahydro-benzo[4,5]imidazo[1,2-b]isoquinoline-6-carbonitrile
163080-66-8 [RN]

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

ZINC04675100 [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: 1.662
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 7392.27
    ACD/KOC (pH 5.5): 16537.78
    ACD/LogD (pH 7.4): 5.82
    ACD/BCF (pH 7.4): 15408.80
    ACD/KOC (pH 7.4): 34472.12
    Polar Surface Area: 53 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 272.6±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-011  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  0.0002206
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021431 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -11.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2039
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6004
 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):  4.08E-007 Pa (3.06E-009 mm Hg)
  Log Koa (Koawin est  ): 18.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35 
       Octanol/air (Koa) model:  2.15E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6157 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.382E+005
      Log Koc:  5.377 

 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 = 4.488 (BCF = 3.074e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.197E+010  hours   (9.152E+008 days)
    Half-Life from Model Lake : 2.396E+011  hours   (9.984E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       7.26e-005       6.32         1000       
   Water     1.7             900          1000       
   Soil      40.7            1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 4.04e+003 hr

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