ChemSpider 2D Image | 11-[(1-Phenylethyl)amino]-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile | C24H22N4

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

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID3157445

More details:

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

11-[(1-Phenylethyl)amino]-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isochinolin-6-carbonitril [German] [ACD/IUPAC Name]
11-[(1-Phényléthyl)amino]-7,8,9,10-tétrahydrobenzimidazo[1,2-b]isoquinoléine-6-carbonitrile [French] [ACD/IUPAC Name]
11-[(1-Phenylethyl)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-[(1-phenylethyl)amino]- [ACD/Index Name]
11-(1-phenylethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
11-(1-Phenyl-ethylamino)-7,8,9,10-tetrahydro-benzo[4,5]imidazo[1,2-b]isoquinoline-6-carbonitrile
11-[(phenylethyl)amino]-7,8,9,10,12-pentahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
861640-11-1 [RN]

    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: 1.694
    Molar Refractivity: 112.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 2495.30
    ACD/KOC (pH 5.5): 7308.08
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5949.29
    ACD/KOC (pH 7.4): 17423.93
    Polar Surface Area: 53 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 292.3±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) =  7.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  0.0001807
       log Kow used: 7.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8838
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0443  (months      )
   Biowin4 (Primary Survey Model) :   3.0133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4715
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6125
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (Koawin est  ): 20.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  4.5E+007 
   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 =  48.6247 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.640 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    :  1.369E+006
      Log Koc:  6.136 

 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 = 4.678 (BCF = 4.765e+004)
       log Kow used: 7.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.672E+011  hours   (2.78E+010 days)
    Half-Life from Model Lake : 7.278E+012  hours   (3.033E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       2.25e-005       5.28         1000       
   Water     1.26            1.44e+003    1000       
   Soil      42.9            2.88e+003    1000       
   Sediment  55.9            1.3e+004     0          
     Persistence Time: 6.14e+003 hr

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