ChemSpider 2D Image | N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenoxyacetamide | C22H20N4O3

N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenoxyacetamide

  • Molecular FormulaC22H20N4O3
  • Average mass388.419 Da
  • Monoisotopic mass388.153534 Da
  • ChemSpider ID1144230

More details:

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

Acetamide, N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-phenoxy- [ACD/Index Name]
N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenoxyacetamid [German] [ACD/IUPAC Name]
N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenoxyacetamide [ACD/IUPAC Name]
N-[2-(4-Éthoxyphényl)-2H-benzotriazol-5-yl]-2-phénoxyacétamide [French] [ACD/IUPAC Name]
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-phenoxyacetamide
N-[2-(4-Ethoxy-phenyl)-2H-benzotriazol-5-yl]-2-phenoxy-acetamide
N-[2-(4-ETHOXYPHENYL)BENZOTRIAZOL-5-YL]-2-PHENOXYACETAMIDE

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

EU-0005251 [DBID]
NCGC00098600-01 [DBID]
ZINC01212429 [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: 1.638
Molar Refractivity: 110.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1020.08
ACD/KOC (pH 5.5): 4956.51
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1020.03
ACD/KOC (pH 7.4): 4956.24
Polar Surface Area: 78 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 306.8±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.92E-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):  0.7121
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.342E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -16.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1647
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1924  (months      )
   Biowin4 (Primary Survey Model) :   3.6519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2715
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3303
 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):  9.23E-009 Pa (6.92E-011 mm Hg)
  Log Koa (Koawin est  ): 20.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  325 
       Octanol/air (Koa) model:  8.93E+007 
   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 =  53.6809 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 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    :  1.204E+006
      Log Koc:  6.081 

 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 = 2.641 (BCF = 437.1)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.85E+014  hours   (3.271E+013 days)
    Half-Life from Model Lake : 8.563E+015  hours   (3.568E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.52e-007       4.78         1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

Click to predict properties on the Chemicalize site


Advertisement