ChemSpider 2D Image | 1H-Benzotriazol-1-ylmethyl 2-(4-methylphenyl)-4-quinolinecarboxylate | C24H18N4O2

1H-Benzotriazol-1-ylmethyl 2-(4-methylphenyl)-4-quinolinecarboxylate

  • Molecular FormulaC24H18N4O2
  • Average mass394.425 Da
  • Monoisotopic mass394.142975 Da
  • ChemSpider ID12555869

More details:

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

(1H-1,2,3-benzotriazol-1-yl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
1,2,3-benzotriazol-1-ylmethyl 2-(4-methylphenyl)quinoline-4-carboxylate
1H-Benzotriazol-1-ylmethyl 2-(4-methylphenyl)-4-quinolinecarboxylate [ACD/IUPAC Name]
1H-Benzotriazol-1-ylmethyl-2-(4-methylphenyl)-4-chinolincarboxylat [German] [ACD/IUPAC Name]
2-(4-Méthylphényl)-4-quinoléinecarboxylate de 1H-benzotriazol-1-ylméthyle [French] [ACD/IUPAC Name]
4-Quinolinecarboxylic acid, 2-(4-methylphenyl)-, 1H-1,2,3-benzotriazol-1-ylmethyl ester [ACD/Index Name]
(1H-benzo[d][1,2,3]triazol-1-yl)methyl 2-(p-tolyl)quinoline-4-carboxylate
1H-1,2,3-benzotriazol-1-ylmethyl 2-(4-methylphenyl)quinoline-4-carboxylate
1H-benzotriazol-1-ylmethyl 2-(4-methylphenyl)quinoline-4-carboxylate
2-p-Tolyl-quinoline-4-carboxylic acid benzotriazol-1-ylmethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 647.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.5±3.0 kJ/mol
    Flash Point: 345.3±31.5 °C
    Index of Refraction: 1.686
    Molar Refractivity: 115.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3313.42
    ACD/KOC (pH 5.5): 11517.67
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3314.57
    ACD/KOC (pH 7.4): 11521.69
    Polar Surface Area: 70 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 52.4±7.0 dyne/cm
    Molar Volume: 303.9±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.01043
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.797E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.324
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7886
   Biowin2 (Non-Linear Model)     :   0.8874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0801
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5784
 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):  3.53E-008 Pa (2.65E-010 mm Hg)
  Log Koa (Koawin est  ): 17.324
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.9 
       Octanol/air (Koa) model:  5.18E+004 
   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 =  10.2758 E-12 cm3/molecule-sec
      Half-Life =     1.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.491 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    :  1.329E+007
      Log Koc:  7.124 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.260 (BCF = 1820)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.267E+010  hours   (3.028E+009 days)
    Half-Life from Model Lake : 7.928E+011  hours   (3.303E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.000521        25           1000       
   Water     7.43            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  22.9            8.1e+003     0          
     Persistence Time: 2.36e+003 hr

    Click to predict properties on the Chemicalize site


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