ChemSpider 2D Image | 4-(2,4-Dichlorophenoxy)-N-[3-(1H-tetrazol-1-yl)phenyl]butanamide | C17H15Cl2N5O2

4-(2,4-Dichlorophenoxy)-N-[3-(1H-tetrazol-1-yl)phenyl]butanamide

  • Molecular FormulaC17H15Cl2N5O2
  • Average mass392.239 Da
  • Monoisotopic mass391.060272 Da
  • ChemSpider ID6023305

More details:

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

4-(2,4-Dichlorophenoxy)-N-[3-(1H-tetrazol-1-yl)phenyl]butanamide [ACD/IUPAC Name]
4-(2,4-Dichlorophénoxy)-N-[3-(1H-tétrazol-1-yl)phényl]butanamide [French] [ACD/IUPAC Name]
4-(2,4-Dichlorphenoxy)-N-[3-(1H-tetrazol-1-yl)phenyl]butanamid [German] [ACD/IUPAC Name]
Butanamide, 4-(2,4-dichlorophenoxy)-N-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
4-(2,4-dichlorophenoxy)-N-[3-(tetrazol-1-yl)phenyl]butanamide
883294-12-0 [RN]

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

ZINC05488702 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 100.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.36
    ACD/KOC (pH 5.5): 1523.96
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.36
    ACD/KOC (pH 7.4): 1523.99
    Polar Surface Area: 82 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 272.7±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-012  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  13.85
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5380
   Biowin2 (Non-Linear Model)     :   0.1608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8068  (months      )
   Biowin4 (Primary Survey Model) :   3.2337  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0934
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0438
 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):  1.01E-007 Pa (7.61E-010 mm Hg)
  Log Koa (Koawin est  ): 18.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  3.54E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1222 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.909 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    :  1.257E+005
      Log Koc:  5.099 

 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 = 1.457 (BCF = 28.65)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+014  hours   (4.515E+012 days)
    Half-Life from Model Lake : 1.182E+015  hours   (4.926E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.06e-007       5.82         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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