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Search term: MF = 'C_{16}H_{16}N_{4}O_{2}'
ChemSpider 2D Image | N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]acetamide | C16H16N4O2

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

  • Molecular FormulaC16H16N4O2
  • Average mass296.324 Da
  • Monoisotopic mass296.127319 Da
  • ChemSpider ID645082

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]- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]acetamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)-6-methyl-2H-benzotriazol-5-yl]acetamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)-6-méthyl-2H-benzotriazol-5-yl]acétamide [French] [ACD/IUPAC Name]
335420-29-6 [RN]
IATFJLQWWAEOEA-UHFFFAOYSA-N
N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]acetamide
N-[2-(4-Methoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl]-acetamide
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
N-[2-(4-methoxyphenyl)-6-methyl-benzotriazol-5-yl]acetamide

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

AG-690/15441946 [DBID]
BAS 02242518 [DBID]
BIM-0011998.P001 [DBID]
CBMicro_012100 [DBID]
ZINC00170232 [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: 1.643
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.86
    ACD/BCF (pH 5.5): 87.56
    ACD/KOC (pH 5.5): 854.87
    ACD/LogD (pH 7.4): 2.86
    ACD/BCF (pH 7.4): 87.57
    ACD/KOC (pH 7.4): 854.94
    Polar Surface Area: 69 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 230.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-008 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):  206.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -14.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0032
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2440
   Biowin6 (MITI Non-Linear Model):   0.0599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6573
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  1.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6951 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.104E+004
      Log Koc:  4.786 

 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 = 0.919 (BCF = 8.296)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+013  hours   (1.052E+012 days)
    Half-Life from Model Lake : 2.756E+014  hours   (1.148E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       2.28e-008       13           1000       
   Water     21.3            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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