ChemSpider 2D Image | N-[4-(1H-Benzotriazol-1-ylcarbonyl)phenyl]acetamide | C15H12N4O2

N-[4-(1H-Benzotriazol-1-ylcarbonyl)phenyl]acetamide

  • Molecular FormulaC15H12N4O2
  • Average mass280.281 Da
  • Monoisotopic mass280.096039 Da
  • ChemSpider ID678617

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

Acetamide, N-[4-(1H-1,2,3-benzotriazol-1-ylcarbonyl)phenyl]- [ACD/Index Name]
N-[4-(1H-Benzotriazol-1-ylcarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(1H-Benzotriazol-1-ylcarbonyl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(1H-Benzotriazol-1-ylcarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
349407-81-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD00590119
N-[4-(1H-1,2,3-benzotriazol-1-ylcarbonyl)phenyl]acetamide
N-[4-(1H-1,2,3-benzotriazole-1-carbonyl)phenyl]acetamide
N-[4-(benzotriazole-1-carbonyl)phenyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00854736 [DBID]
ZINC00265934 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.684
    Molar Refractivity: 78.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.08
    ACD/KOC (pH 5.5): 155.31
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.08
    ACD/KOC (pH 7.4): 155.31
    Polar Surface Area: 77 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 207.2±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) =  1.81
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  496.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  211.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
        Subcooled liquid VP: 3.3E-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):  454
           log Kow used: 1.81 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1382.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Benzotriazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.50E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.827E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.81  (KowWin est)
      Log Kaw used:  -12.212  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.022
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8243
       Biowin2 (Non-Linear Model)     :   0.8481
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5256  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6488  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0711
       Biowin6 (MITI Non-Linear Model):   0.0241
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5748
     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):  4.4E-006 Pa (3.3E-008 mm Hg)
      Log Koa (Koawin est  ): 14.022
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.682 
           Octanol/air (Koa) model:  25.8 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.961 
           Mackay model           :  0.982 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.4208 E-12 cm3/molecule-sec
          Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.334 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1702
          Log Koc:  3.231 
    
     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 = 0.694 (BCF = 4.943)
           log Kow used: 1.81 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.535E+010  hours   (2.723E+009 days)
        Half-Life from Model Lake : 7.129E+011  hours   (2.97E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.10  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.01  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       5.92e-006       20.7         1000       
       Water     26.7            900          1000       
       Soil      73.2            1.8e+003     1000       
       Sediment  0.0845          8.1e+003     0          
         Persistence Time: 1.33e+003 hr
    
    
    
    
                        

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