ChemSpider 2D Image | 1-(4-Chlorophenyl)-5-[(1-naphthyloxy)methyl]-1H-tetrazole | C18H13ClN4O

1-(4-Chlorophenyl)-5-[(1-naphthyloxy)methyl]-1H-tetrazole

  • Molecular FormulaC18H13ClN4O
  • Average mass336.775 Da
  • Monoisotopic mass336.077789 Da
  • ChemSpider ID12267427

More details:

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

1-(4-Chlorophenyl)-5-[(1-naphthyloxy)methyl]-1H-tetrazole [ACD/IUPAC Name]
1-(4-Chlorophényl)-5-[(1-naphtyloxy)méthyl]-1H-tétrazole [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-5-[(1-naphthyloxy)methyl]-1H-tetrazol [German] [ACD/IUPAC Name]
1H-Tetrazole, 1-(4-chlorophenyl)-5-[(1-naphthalenyloxy)methyl]- [ACD/Index Name]
1-(4-chlorophenyl)-5-(naphthalen-1-yloxymethyl)tetrazole
1-(4-chlorophenyl)-5-[(naphthalen-1-yloxy)methyl]-1H-1,2,3,4-tetrazole
1-(4-chlorophenyl)-5-[(naphthalen-1-yloxy)methyl]-1H-tetrazole
912903-91-4 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 557.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.9±3.0 kJ/mol
    Flash Point: 290.7±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 94.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1259.79
    ACD/KOC (pH 5.5): 5764.89
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1259.80
    ACD/KOC (pH 7.4): 5764.95
    Polar Surface Area: 53 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 249.0±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-010  (Modified Grain method)
    Subcooled liquid VP: 7.76E-008 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):  4.302
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -10.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.1764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1902  (months      )
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0537
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4452
 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):  1.03E-005 Pa (7.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  48.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9349 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.818E+006
      Log Koc:  6.260 

 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 = 2.219 (BCF = 165.7)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+009  hours   (5.829E+007 days)
    Half-Life from Model Lake : 1.526E+010  hours   (6.359E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       5.95e-005       1.24         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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