ChemSpider 2D Image | 11-[(2-Methoxyethyl)amino]-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isoquinoline-6-carbonitrile | C19H20N4O

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

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID2409148

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

11-[(2-Methoxyethyl)amino]-7,8,9,10-tetrahydrobenzimidazo[1,2-b]isochinolin-6-carbonitril [German] [ACD/IUPAC Name]
11-[(2-Méthoxyéthyl)amino]-7,8,9,10-tétrahydrobenzimidazo[1,2-b]isoquinoléine-6-carbonitrile [French] [ACD/IUPAC Name]
11-[(2-Methoxyethyl)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-methoxyethyl)amino]- [ACD/Index Name]
11-((2-methoxyethyl)amino)-7,8,9,10-tetrahydrobenzo[4,5]imidazo[1,2-b]isoquinoline-6-carbonitrile
11-(2-methoxyethylamino)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
11-(2-Methoxy-ethylamino)-7,8,9,10-tetrahydro-benzo[4,5]imidazo[1,2-b]isoquinoline-6-carbonitrile
612523-20-3 [RN]
AC1MKH8S
AGN-PC-0KPXSY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08138999 [DBID]
UNM000000656601 [DBID]
ZINC04115344 [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: 1.678
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 123.45
ACD/KOC (pH 5.5): 821.67
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.93
ACD/KOC (pH 7.4): 2195.90
Polar Surface Area: 62 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 247.0±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  0.02124
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.455E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -14.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4302
   Biowin2 (Non-Linear Model)     :   0.2537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1154  (months      )
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2654
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5919
 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):  7.88E-007 Pa (5.91E-009 mm Hg)
  Log Koa (Koawin est  ): 19.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  2.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.0286 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7027
      Log Koc:  3.847 

 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 = 3.147 (BCF = 1404)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.313E+012  hours   (1.797E+011 days)
    Half-Life from Model Lake : 4.705E+013  hours   (1.96E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       2.12e-007       4.01         1000       
   Water     6.16            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  18.8            1.3e+004     0          
     Persistence Time: 3.5e+003 hr




                    

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