Found 288 results

Search term: MF = 'C_{21}H_{14}N_{4}O_{2}'
ChemSpider 2D Image | 1H-Benzotriazol-1-yl[2-(5-methyl-2-furyl)-4-quinolinyl]methanone | C21H14N4O2

1H-Benzotriazol-1-yl[2-(5-methyl-2-furyl)-4-quinolinyl]methanone

  • Molecular FormulaC21H14N4O2
  • Average mass354.362 Da
  • Monoisotopic mass354.111664 Da
  • ChemSpider ID13049895

More details:

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

1H-Benzotriazol-1-yl[2-(5-methyl-2-furyl)-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
1H-Benzotriazol-1-yl[2-(5-méthyl-2-furyl)-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
1H-Benzotriazol-1-yl[2-(5-methyl-2-furyl)-4-quinolinyl]methanone [ACD/IUPAC Name]
1H-Benzotriazol-1-yl[2-(5-methyl-2-furyl)quinolin-4-yl]methanone
Methanone, 1H-1,2,3-benzotriazol-1-yl[2-(5-methyl-2-furanyl)-4-quinolinyl]- [ACD/Index Name]
1H-benzotriazol-1-yl[2-(5-methylfuran-2-yl)quinolin-4-yl]methanone
4-(1H-1,2,3-benzotriazol-1-ylcarbonyl)-2-(5-methylfuran-2-yl)quinoline
benzotriazolyl 2-(5-methyl(2-furyl))(4-quinolyl) ketone
MFCD01344742

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

Density: 1.4±0.1 g/cm3
Boiling Point: 584.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.5±32.9 °C
Index of Refraction: 1.727
Molar Refractivity: 101.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.00
ACD/KOC (pH 5.5): 1521.95
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.00
ACD/KOC (pH 7.4): 1521.95
Polar Surface Area: 74 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 255.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-011  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.06072
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.522E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6335
   Biowin2 (Non-Linear Model)     :   0.1906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3412  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2103
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5854
 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):  2.87E-007 Pa (2.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.5 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.3957 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.345 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.779E+006
      Log Koc:  6.444 

 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 = 2.791 (BCF = 618.6)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.817E+009  hours   (3.257E+008 days)
    Half-Life from Model Lake : 8.527E+010  hours   (3.553E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.000611        2.69         1000       
   Water     9.96            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8               8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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