ChemSpider 2D Image | N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]pentanamide | C19H22N4O2

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

  • Molecular FormulaC19H22N4O2
  • Average mass338.404 Da
  • Monoisotopic mass338.174286 Da
  • ChemSpider ID1532281

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

N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]pentanamid [German] [ACD/IUPAC Name]
N-[2-(4-Ethoxyphenyl)-2H-benzotriazol-5-yl]pentanamide [ACD/IUPAC Name]
N-[2-(4-Éthoxyphényl)-2H-benzotriazol-5-yl]pentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]- [ACD/Index Name]
425660-18-0 [RN]
AC1M0N53
AGN-PC-0KBBHL
AKOS000461451
MolPort-001-849-244
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]pentanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02433239 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.613
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 946.51
    ACD/KOC (pH 5.5): 4697.90
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 946.56
    ACD/KOC (pH 7.4): 4698.13
    Polar Surface Area: 69 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 45.5±7.0 dyne/cm
    Molar Volume: 279.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-011  (Modified Grain method)
    Subcooled liquid VP: 2.68E-009 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):  2.371
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0369
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9111  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5947
 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):  3.57E-007 Pa (2.68E-009 mm Hg)
  Log Koa (Koawin est  ): 18.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4 
       Octanol/air (Koa) model:  6.44E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5619 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.475E+005
      Log Koc:  5.651 

 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 = 2.444 (BCF = 277.9)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.617E+012  hours   (4.007E+011 days)
    Half-Life from Model Lake : 1.049E+014  hours   (4.371E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       4.07e-007       7.43         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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