Found 444 results

Search term: MF = 'C_{15}H_{10}Cl_{2}N_{4}O_{2}'

ChemSpider 2D Image | N-(2,4-Dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide | C15H10Cl2N4O2

N-(2,4-Dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide

  • Molecular FormulaC15H10Cl2N4O2
  • Average mass349.172 Da
  • Monoisotopic mass348.018066 Da
  • ChemSpider ID2002582

More details:






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

1,2,3-Benzotriazine-3(4H)-acetamide, N-(2,4-dichlorophenyl)-4-oxo- [ACD/Index Name]
N-(2,4-Dichlorophenyl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamide [ACD/IUPAC Name]
N-(2,4-Dichlorophényl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acétamide [French] [ACD/IUPAC Name]
N-(2,4-Dichlorphenyl)-2-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetamid [German] [ACD/IUPAC Name]
879576-78-0 [RN]
AC1MBUD0
AGN-PC-0KJXO0
AKOS001326981
MCULE-6194431363
MolPort-000-818-974
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03618067 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.705
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.43
    ACD/KOC (pH 5.5): 1174.31
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.43
    ACD/KOC (pH 7.4): 1174.26
    Polar Surface Area: 74 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 226.7±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) =  2.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  556.61  (Adapted Stein & Brown method)
        Melting Pt (deg C):  239.04  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
        Subcooled liquid VP: 9.84E-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):  41.62
           log Kow used: 2.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14.644 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.04E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.288E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.55  (KowWin est)
      Log Kaw used:  -10.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.921
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4266
       Biowin2 (Non-Linear Model)     :   0.0359
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9601  (months      )
       Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0807
       Biowin6 (MITI Non-Linear Model):   0.0029
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1784
     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):  1.31E-007 Pa (9.84E-010 mm Hg)
      Log Koa (Koawin est  ): 12.921
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  22.9 
           Octanol/air (Koa) model:  2.05 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.2562 E-12 cm3/molecule-sec
          Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.665 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  358.4
          Log Koc:  2.554 
    
     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 = 1.264 (BCF = 18.34)
           log Kow used: 2.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.052E+009  hours   (4.383E+007 days)
        Half-Life from Model Lake : 1.148E+010  hours   (4.782E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.14  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       0.00814         13.3         1000       
       Water     14.2            1.44e+003    1000       
       Soil      85.6            2.88e+003    1000       
       Sediment  0.134           1.3e+004     0          
         Persistence Time: 2.37e+003 hr
    
    
    
    
                        

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