ChemSpider 2D Image | (4-Oxo-1,2,3-benzotriazin-3(4H)-yl)methyl 2-methylbenzoate | C16H13N3O3

(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)methyl 2-methylbenzoate

  • Molecular FormulaC16H13N3O3
  • Average mass295.293 Da
  • Monoisotopic mass295.095703 Da
  • ChemSpider ID604774

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

(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)methyl 2-methylbenzoate [ACD/IUPAC Name]
(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)methyl-2-methylbenzoat [German] [ACD/IUPAC Name]
2-Méthylbenzoate de (4-oxo-1,2,3-benzotriazin-3(4H)-yl)méthyle [French] [ACD/IUPAC Name]
2-Methyl-benzoic acid 4-oxo-4H-benzo[d][1,2,3]triazin-3-ylmethyl ester
Benzoic acid, 2-methyl-, (4-oxo-1,2,3-benzotriazin-3(4H)-yl)methyl ester [ACD/Index Name]
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)methyl 2-methylbenzoate
(4-oxobenzo[d]1,2,3-triazin-3-yl)methyl 2-methylbenzoate
326183-73-7 [RN]
AC1LEXL0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/37416012 [DBID]
BAS 03547997 [DBID]
MLS000101744 [DBID]
SMR000015597 [DBID]
ZINC00067165 [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: 475.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.2±29.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.42
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.60
    ACD/KOC (pH 5.5): 1530.83
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.60
    ACD/KOC (pH 7.4): 1530.83
    Polar Surface Area: 71 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 225.0±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-007 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):  9.994
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.718E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -9.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8358
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3340
   Biowin6 (MITI Non-Linear Model):   0.1353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1013
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  3.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2342 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  429.8
      Log Koc:  2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.773E-001  L/mol-sec
  Kb Half-Life at pH 8:      28.926  days   
  Kb Half-Life at pH 7:     289.256  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.110 (BCF = 128.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.361E+008  hours   (5.673E+006 days)
    Half-Life from Model Lake : 1.485E+009  hours   (6.188E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000289        11           1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.18            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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