ChemSpider 2D Image | N-(4-{[1-(3,4-Dichlorophenyl)-1H-tetrazol-5-yl]methoxy}phenyl)-N-methylacetamide | C17H15Cl2N5O2

N-(4-{[1-(3,4-Dichlorophenyl)-1H-tetrazol-5-yl]methoxy}phenyl)-N-methylacetamide

  • Molecular FormulaC17H15Cl2N5O2
  • Average mass392.239 Da
  • Monoisotopic mass391.060272 Da
  • ChemSpider ID12267458

More details:

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

Acetamide, N-[4-[[1-(3,4-dichlorophenyl)-1H-tetrazol-5-yl]methoxy]phenyl]-N-methyl- [ACD/Index Name]
N-(4-{[1-(3,4-Dichlorophenyl)-1H-tetrazol-5-yl]methoxy}phenyl)-N-methylacetamide [ACD/IUPAC Name]
N-(4-{[1-(3,4-Dichlorophényl)-1H-tétrazol-5-yl]méthoxy}phényl)-N-méthylacétamide [French] [ACD/IUPAC Name]
N-(4-{[1-(3,4-Dichlorphenyl)-1H-tetrazol-5-yl]methoxy}phenyl)-N-methylacetamid [German] [ACD/IUPAC Name]
912904-71-3 [RN]
N-(4-{[1-(3,4-dichlorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methoxy}phenyl)-N-methylacetamide
N-[4-[[1-(3,4-dichlorophenyl)tetrazol-5-yl]methoxy]phenyl]-N-methylacetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 598.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±3.0 kJ/mol
    Flash Point: 316.0±32.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 68.79
    ACD/KOC (pH 5.5): 719.30
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 68.79
    ACD/KOC (pH 7.4): 719.32
    Polar Surface Area: 73 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 277.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.47E-011  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  45.78
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  131.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.294E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -14.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.442
      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)    :  -0.1179
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1928
 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):  1.11E-006 Pa (8.32E-009 mm Hg)
  Log Koa (Koawin est  ): 16.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7 
       Octanol/air (Koa) model:  6.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5504 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.745E+004
      Log Koc:  4.889 

 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 = 0.989 (BCF = 9.752)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.464E+012  hours   (3.527E+011 days)
    Half-Life from Model Lake : 9.233E+013  hours   (3.847E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       1.41e-007       13.8         1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.0985          1.3e+004     0          
     Persistence Time: 2.08e+003 hr

    Click to predict properties on the Chemicalize site


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