ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3-methylphenoxy)acetamide | C23H22N4O3

N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3-methylphenoxy)acetamide

  • Molecular FormulaC23H22N4O3
  • Average mass402.446 Da
  • Monoisotopic mass402.169189 Da
  • ChemSpider ID1130250

More details:

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

Acetamide, N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-2-(3-methylphenoxy)- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3-methylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]-2-(3-methylphenoxy)acetamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)-6-méthyl-2H-benzotriazol-5-yl]-2-(3-méthylphénoxy)acétamide [French] [ACD/IUPAC Name]
347321-30-6 [RN]
AC1LQE82
AGN-PC-0K41TD
ASIXKVLGBZPVPM-UHFFFAOYSA-N
CBKinase1_001178
CBKinase1_013578
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0040779 [DBID]
NCGC00098866-01 [DBID]
ZINC01186074 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.632
    Molar Refractivity: 114.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 816.81
    ACD/KOC (pH 5.5): 4227.51
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 816.84
    ACD/KOC (pH 7.4): 4227.65
    Polar Surface Area: 78 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 321.1±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-014  (Modified Grain method)
    Subcooled liquid VP: 3.44E-011 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):  0.539
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.850E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -16.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1393
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9896  (months      )
   Biowin4 (Primary Survey Model) :   3.4897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1272
 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):  4.59E-009 Pa (3.44E-011 mm Hg)
  Log Koa (Koawin est  ): 20.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  654 
       Octanol/air (Koa) model:  1.07E+008 
   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 =  80.1405 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.602 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    :  1.748E+006
      Log Koc:  6.242 

 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 = 2.671 (BCF = 469.3)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.7E+014  hours   (3.625E+013 days)
    Half-Life from Model Lake : 9.491E+015  hours   (3.955E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       2.87e-007       3.2          1000       
   Water     7.92            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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