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ChemSpider 2D Image | 4-(1H-Benzotriazol-1-ylmethyl)-N-(2-methoxyphenyl)benzamide | C21H18N4O2

4-(1H-Benzotriazol-1-ylmethyl)-N-(2-methoxyphenyl)benzamide

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID1098476

More details:

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

4-(1H-Benzotriazol-1-ylmethyl)-N-(2-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-ylmethyl)-N-(2-methoxyphenyl)benzamide [ACD/IUPAC Name]
4-(1H-Benzotriazol-1-ylméthyl)-N-(2-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(1H-1,2,3-benzotriazol-1-ylmethyl)-N-(2-methoxyphenyl)- [ACD/Index Name]
[4-(benzotriazolylmethyl)phenyl]-N-(2-methoxyphenyl)carboxamide
4-(1H-1,2,3-benzotriazol-1-ylmethyl)-N-(2-methoxyphenyl)benzamide
4-(benzotriazol-1-ylmethyl)-N-(2-methoxyphenyl)benzamide
692770-15-3 [RN]
AC1LPOK7
AGN-PC-0K3GHB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/43219882 [DBID]
ZINC01136745 [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: 523.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.3±28.7 °C
    Index of Refraction: 1.655
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 236.81
    ACD/KOC (pH 5.5): 1742.53
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 236.84
    ACD/KOC (pH 7.4): 1742.78
    Polar Surface Area: 69 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 284.3±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-012  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  13.19
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.85691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.292E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9190
   Biowin2 (Non-Linear Model)     :   0.9458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0111
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7858
 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):  5.79E-008 Pa (4.34E-010 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.8 
       Octanol/air (Koa) model:  2.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4295 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.964 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    :  1.107E+005
      Log Koc:  5.044 

 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 = 1.663 (BCF = 46.06)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.27E+011  hours   (1.362E+010 days)
    Half-Life from Model Lake : 3.567E+012  hours   (1.486E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       8.72e-005       13.9         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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