ChemSpider 2D Image | 5-(3-Phenoxyphenyl)-1H-tetrazole | C13H10N4O

5-(3-Phenoxyphenyl)-1H-tetrazole

  • Molecular FormulaC13H10N4O
  • Average mass238.245 Da
  • Monoisotopic mass238.085464 Da
  • ChemSpider ID5373893

More details:






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

1H-Tetrazole, 5-(3-phenoxyphenyl)- [ACD/Index Name]
374538-02-0 [RN]
5-(3-Phenoxyphenyl)-1H-tetrazol [German] [ACD/IUPAC Name]
5-(3-Phenoxyphenyl)-1H-tetrazole [ACD/IUPAC Name]
5-(3-Phénoxyphényl)-1H-tétrazole [French] [ACD/IUPAC Name]
MFCD02093975 [MDL number]
[374538-02-0]
2H-TETRAZOLE,5-(3-PHENOXYPHENYL)-
3-(1H-1,2,3,4-tetraazol-5-yl)-1-phenoxybenzene
5-(3-phenoxyphenyl)-1h-tetrazole, 98%
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 439.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 158.2±19.5 °C
Index of Refraction: 1.639
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 5.55
ACD/KOC (pH 5.5): 50.39
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 10.81
Polar Surface Area: 64 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 183.3±3.0 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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.36E-006 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):  336.4
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8941
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2725
   Biowin6 (MITI Non-Linear Model):   0.1247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3734
 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):  0.000181 Pa (1.36E-006 mm Hg)
  Log Koa (Koawin est  ): 9.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.374 
       Mackay model           :  0.57 
       Octanol/air (Koa) model:  0.075 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6420 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.472 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.261E+004
      Log Koc:  4.721 

 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 = 1.024 (BCF = 10.56)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.774E+005  hours   (3.656E+004 days)
    Half-Life from Model Lake : 9.572E+006  hours   (3.988E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0159          18.8         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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