ChemSpider 2D Image | 6-Ethylbenzimidazo[1,2-c]quinazoline | C16H13N3

6-Ethylbenzimidazo[1,2-c]quinazoline

  • Molecular FormulaC16H13N3
  • Average mass247.294 Da
  • Monoisotopic mass247.110947 Da
  • ChemSpider ID1229607

More details:

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

6-Ethylbenzimidazo[1,2-c]chinazolin [German] [ACD/IUPAC Name]
6-Ethylbenzimidazo[1,2-c]quinazoline [ACD/IUPAC Name]
6-Éthylbenzimidazo[1,2-c]quinazoline [French] [ACD/IUPAC Name]
Benzimidazo[1,2-c]quinazoline, 6-ethyl- [ACD/Index Name]
238420-46-7 [RN]
6-ethyl[1,3]benzimidazo[1,2-c]quinazoline
9-ethyl-8,10,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaene
9-ethyl-8,10,17-triazatetracyclo[8.7.0.02,?.011,1?]heptadeca-1(17),2,4,6,8,11,13,15-octaene
MFCD02186266 [MDL number]

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

MLS000540960 [DBID]
SMR000126018 [DBID]
ZINC01403780 [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: 1.705
    Molar Refractivity: 76.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.63
    ACD/KOC (pH 5.5): 1823.00
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 264.33
    ACD/KOC (pH 7.4): 1885.07
    Polar Surface Area: 30 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 49.7±7.0 dyne/cm
    Molar Volume: 195.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-009  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.5707
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.164E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0272
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7785  (months      )
   Biowin4 (Primary Survey Model) :   2.7202  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1287
 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):  4.23E-005 Pa (3.17E-007 mm Hg)
  Log Koa (Koawin est  ): 12.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.071 
       Octanol/air (Koa) model:  0.604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.6774 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4805
      Log Koc:  3.682 

 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 = 2.476 (BCF = 299.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.028E+006  hours   (2.928E+005 days)
    Half-Life from Model Lake : 7.667E+007  hours   (3.195E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00268         3.63         1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.4             1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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