ChemSpider 2D Image | 3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzaldehyde | C15H12N4O3

3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzaldehyde

  • Molecular FormulaC15H12N4O3
  • Average mass296.281 Da
  • Monoisotopic mass296.090942 Da
  • ChemSpider ID353026

More details:

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

3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzaldehyd [German] [ACD/IUPAC Name]
3-Methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzaldehyde [ACD/IUPAC Name]
3-Méthoxy-4-[(1-phényl-1H-tétrazol-5-yl)oxy]benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-methoxy-4-[(1-phenyl-1H-tetrazol-5-yl)oxy]- [ACD/Index Name]
3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde
3-Methoxy-4-(1-phenyl-1H-tetrazol-5-yloxy)-benzaldehyde
3-methoxy-4-(1-phenyltetrazol-5-yl)oxybenzaldehyde
3-methoxy-4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)oxy]benzaldehyde
724755-47-9 [RN]
MFCD03942488 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_038273 [DBID]
NSC707834 [DBID]
ZINC01657360 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 515.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.5±32.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 80.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.60
    ACD/KOC (pH 5.5): 430.64
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.60
    ACD/KOC (pH 7.4): 430.65
    Polar Surface Area: 79 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 222.9±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.33E-007 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):  1226
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1946.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.038E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -12.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2830
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7760  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6987
   Biowin6 (MITI Non-Linear Model):   0.5846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6899
 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):  8.44E-005 Pa (6.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0355 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.562 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2547 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.651 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7705
      Log Koc:  3.887 

 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 = 0.222 (BCF = 1.666)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+011  hours   (5.865E+009 days)
    Half-Life from Model Lake : 1.535E+012  hours   (6.398E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.46e-007       7.96         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

    Click to predict properties on the Chemicalize site


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