ChemSpider 2D Image | 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-5-benzotriazolyl]acetamide | C22H20N4O2

2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-5-benzotriazolyl]acetamide

  • Molecular FormulaC22H20N4O2
  • Average mass372.420 Da
  • Monoisotopic mass372.158630 Da
  • ChemSpider ID945626

More details:

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

2-(2-Methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamid [German] [ACD/IUPAC Name]
2-(2-Methylphenoxy)-N-[2-(4-methylphenyl)-2H-benzotriazol-5-yl]acetamide [ACD/IUPAC Name]
2-(2-Méthylphénoxy)-N-[2-(4-méthylphényl)-2H-benzotriazol-5-yl]acétamide [French] [ACD/IUPAC Name]
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-5-benzotriazolyl]acetamide
Acetamide, 2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]acetamide
2-(2-methylphenoxy)-N-[2-(4-methylphenyl)benzotriazol-5-yl]acetamide
332063-55-5 [RN]
N-(2-p-Tolyl-2H-benzotriazol-5-yl)-2-o-tolyloxy-acetamide
O8B

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

BAS 00892637 [DBID]
EU-0008066 [DBID]
NCGC00098984-01 [DBID]
ZINC00843683 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.646
    Molar Refractivity: 108.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.51
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1806.48
    ACD/KOC (pH 5.5): 7461.65
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1806.29
    ACD/KOC (pH 7.4): 7460.86
    Polar Surface Area: 69 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 299.5±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-013  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.3195
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.948E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -15.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0216
   Biowin2 (Non-Linear Model)     :   0.9784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1141  (months      )
   Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1488
   Biowin6 (MITI Non-Linear Model):   0.0253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3211
 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):  1.91E-008 Pa (1.43E-010 mm Hg)
  Log Koa (Koawin est  ): 19.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  157 
       Octanol/air (Koa) model:  1.91E+007 
   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 =  41.4263 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.098 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    :  2.455E+006
      Log Koc:  6.390 

 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 = 3.043 (BCF = 1104)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.956E+013  hours   (2.065E+012 days)
    Half-Life from Model Lake : 5.406E+014  hours   (2.253E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       9.98e-007       6.2          1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement