ChemSpider 2D Image | 11-{[2-(2-Hydroxyethoxy)ethyl]amino}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile | C20H22N4O2

11-{[2-(2-Hydroxyethoxy)ethyl]amino}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID3729369

More details:

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

11-{[2-(2-Hydroxyethoxy)ethyl]amino}-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isochinolin-6-carbonitril [German] [ACD/IUPAC Name]
11-{[2-(2-Hydroxyéthoxy)éthyl]amino}-7,8,9,10-tétrahydrobenzimidazo[1,2-b]isoquinoléine-6-carbonitrile [French] [ACD/IUPAC Name]
11-{[2-(2-Hydroxyethoxy)ethyl]amino}-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-[[2-(2-hydroxyethoxy)ethyl]amino]- [ACD/Index Name]
11-[2-(2-hydroxyethoxy)ethylamino]-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
11-{[2-(2-hydroxyethoxy)ethyl]amino}-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
612523-24-7 [RN]

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

BAS 06333479 [DBID]
UNM000000669301 [DBID]
ZINC04115876 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.680
    Molar Refractivity: 98.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 30.54
    ACD/KOC (pH 5.5): 305.79
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 78.51
    ACD/KOC (pH 7.4): 786.16
    Polar Surface Area: 83 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 261.2±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-015  (Modified Grain method)
    Subcooled liquid VP: 5.68E-013 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):  0.09529
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.677E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -18.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5747
   Biowin2 (Non-Linear Model)     :   0.4043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2091  (months      )
   Biowin4 (Primary Survey Model) :   3.1512  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0952
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3276
 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):  7.57E-011 Pa (5.68E-013 mm Hg)
  Log Koa (Koawin est  ): 22.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96E+004 
       Octanol/air (Koa) model:  5.33E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3677 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  723.1
      Log Koc:  2.859 

 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 = 1.748 (BCF = 55.92)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.288E+016  hours   (3.87E+015 days)
    Half-Life from Model Lake : 1.013E+018  hours   (4.222E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       1.45e-007       3.45         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.67            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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