ChemSpider 2D Image | 2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(4-phenoxyphenyl)acetamide | C21H16N4O3

2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(4-phenoxyphenyl)acetamide

  • Molecular FormulaC21H16N4O3
  • Average mass372.377 Da
  • Monoisotopic mass372.122253 Da
  • ChemSpider ID2002603

More details:

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

1,2,3-Benzotriazine-3(4H)-acetamide, 4-oxo-N-(4-phenoxyphenyl)- [ACD/Index Name]
2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(4-phenoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(4-phenoxyphenyl)acetamide [ACD/IUPAC Name]
2-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N-(4-phénoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(4-phenoxyphenyl)acetamide
2-(4-Oxo-4H-benzo[d][1,2,3]triazin-3-yl)-N-(4-phenoxy-phenyl)-acetamide
2-(4-oxobenzo[d]1,2,3-triazin-3-yl)-N-(4-phenoxyphenyl)acetamide
879766-94-6 [RN]
AC1MBUEX
AGN-PC-0KJXOO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03618142 [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: 1.669
    Molar Refractivity: 105.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 368.21
    ACD/KOC (pH 5.5): 2390.08
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 368.21
    ACD/KOC (pH 7.4): 2390.11
    Polar Surface Area: 83 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 282.4±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.52E-014  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  2.197
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.454E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.653
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0404
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2859  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5979  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0824
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5502
 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):  3.88E-009 Pa (2.91E-011 mm Hg)
  Log Koa (Koawin est  ): 15.653
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  773 
       Octanol/air (Koa) model:  1.1E+003 
   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 =  35.5347 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.612 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    :  2078
      Log Koc:  3.318 

 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 = 2.288 (BCF = 194.2)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.736E+010  hours   (1.14E+009 days)
    Half-Life from Model Lake : 2.984E+011  hours   (1.243E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0156          7.22         1000       
   Water     11.4            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.03            8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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