ChemSpider 2D Image | (4-{[1-(4-Bromophenyl)-1H-tetrazol-5-yl]methoxy}-3-methoxyphenyl)methanol | C16H15BrN4O3

(4-{[1-(4-Bromophenyl)-1H-tetrazol-5-yl]methoxy}-3-methoxyphenyl)methanol

  • Molecular FormulaC16H15BrN4O3
  • Average mass391.219 Da
  • Monoisotopic mass390.032745 Da
  • ChemSpider ID12256986

More details:

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

(4-{[1-(4-Bromophenyl)-1H-tetrazol-5-yl]methoxy}-3-methoxyphenyl)methanol [ACD/IUPAC Name]
(4-{[1-(4-Bromophényl)-1H-tétrazol-5-yl]méthoxy}-3-méthoxyphényl)méthanol [French] [ACD/IUPAC Name]
(4-{[1-(4-Bromphenyl)-1H-tetrazol-5-yl]methoxy}-3-methoxyphenyl)methanol [German] [ACD/IUPAC Name]
Benzenemethanol, 4-[[1-(4-bromophenyl)-1H-tetrazol-5-yl]methoxy]-3-methoxy- [ACD/Index Name]
(4-{[1-(4-bromophenyl)-1H-1,2,3,4-tetrazol-5-yl]methoxy}-3-methoxyphenyl)methanol
[4-[[1-(4-bromophenyl)tetrazol-5-yl]methoxy]-3-methoxyphenyl]methanol
898653-35-5 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 576.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 302.4±32.9 °C
    Index of Refraction: 1.659
    Molar Refractivity: 92.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.57
    ACD/KOC (pH 5.5): 383.50
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.57
    ACD/KOC (pH 7.4): 383.51
    Polar Surface Area: 82 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 251.5±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-012  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  179
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  594.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8735
   Biowin2 (Non-Linear Model)     :   0.8006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2423  (months      )
   Biowin4 (Primary Survey Model) :   3.4135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2132
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5626
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  1.92E+004 
   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 =  57.3764 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.237 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    :  1.103E+004
      Log Koc:  4.043 

 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 = -0.189 (BCF = 0.6468)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+014  hours   (4.777E+012 days)
    Half-Life from Model Lake : 1.251E+015  hours   (5.212E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.03e-007       4.47         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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