Found 23 results

Search term: MF = 'C_{18}H_{12}IN_{3}O'
ChemSpider 2D Image | 6-(5-Iodo-2-furyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline | C18H12IN3O

6-(5-Iodo-2-furyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline

  • Molecular FormulaC18H12IN3O
  • Average mass413.212 Da
  • Monoisotopic mass413.002502 Da
  • ChemSpider ID12934862

More details:

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

6-(5-Iod-2-furyl)-5,6-dihydrobenzimidazo[1,2-c]chinazolin [German] [ACD/IUPAC Name]
6-(5-Iodo-2-furyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline [ACD/IUPAC Name]
6-(5-Iodo-2-furyl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline [French] [ACD/IUPAC Name]
Benzimidazo[1,2-c]quinazoline, 5,6-dihydro-6-(5-iodo-2-furanyl)- [ACD/Index Name]
6-(5-iodofuran-2-yl)-5,6-dihydrobenzimidazo[1,2-c]quinazoline
6-(5-iodofuran-2-yl)-5,6-dihydrobenzo[4,5]imidazo[1,2-c]quinazoline
799833-20-8 [RN]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 591.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.7±32.9 °C
    Index of Refraction: 1.812
    Molar Refractivity: 96.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 4.97
    ACD/BCF (pH 5.5): 3493.01
    ACD/KOC (pH 5.5): 11905.21
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3551.63
    ACD/KOC (pH 7.4): 12104.96
    Polar Surface Area: 43 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 62.8±7.0 dyne/cm
    Molar Volume: 224.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.03154
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.510E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -9.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4415
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1061  (months      )
   Biowin4 (Primary Survey Model) :   3.0161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9865
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3629
 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):  2.15E-007 Pa (1.61E-009 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1907 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.899E+004
      Log Koc:  4.771 

 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 = 2.722 (BCF = 527)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.118E+008  hours   (1.716E+007 days)
    Half-Life from Model Lake : 4.493E+009  hours   (1.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00873         1.79         1000       
   Water     8.61            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  7.39            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

    Click to predict properties on the Chemicalize site


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