ChemSpider 2D Image | 3-Ethoxy-N-[2-(1-naphthyl)-2H-benzotriazol-5-yl]benzamide | C25H20N4O2

3-Ethoxy-N-[2-(1-naphthyl)-2H-benzotriazol-5-yl]benzamide

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID1118882

More details:

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

3-Ethoxy-N-[2-(1-naphthyl)-2H-benzotriazol-5-yl]benzamid [German] [ACD/IUPAC Name]
3-Ethoxy-N-[2-(1-naphthyl)-2H-benzotriazol-5-yl]benzamide [ACD/IUPAC Name]
3-Éthoxy-N-[2-(1-naphtyl)-2H-benzotriazol-5-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-ethoxy-N-[2-(1-naphthalenyl)-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
292064-49-4 [RN]
3-Ethoxy-N-(2-naphthalen-1-yl-2H-benzotriazol-5-yl)-benzamide
3-ethoxy-N-(2-naphthalen-1-ylbenzotriazol-5-yl)benzamide
3-ethoxy-N-[2-(1-naphthyl)-2H-1,2,3-benzotriazol-5-yl]benzamide
3-ethoxy-N-[2-(naphthalen-1-yl)-2H-benzotriazol-5-yl]benzamide

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

EU-0038205 [DBID]
ZINC01168508 [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: 1.675
    Molar Refractivity: 120.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4039.75
    ACD/KOC (pH 5.5): 13274.53
    ACD/LogD (pH 7.4): 5.05
    ACD/BCF (pH 7.4): 4039.42
    ACD/KOC (pH 7.4): 13273.44
    Polar Surface Area: 69 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 320.0±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-015  (Modified Grain method)
    Subcooled liquid VP: 3.97E-012 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):  0.005297
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.804E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -16.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8951
   Biowin2 (Non-Linear Model)     :   0.8955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1842  (months      )
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0163
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9434
 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):  5.29E-010 Pa (3.97E-012 mm Hg)
  Log Koa (Koawin est  ): 21.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+003 
       Octanol/air (Koa) model:  1.59E+009 
   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 =  59.1298 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.171 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    :  7.354E+006
      Log Koc:  6.867 

 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 = 3.447 (BCF = 2799)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+015  hours   (5.319E+013 days)
    Half-Life from Model Lake : 1.393E+016  hours   (5.802E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       1.4e-006        4.34         1000       
   Water     4.51            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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