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ChemSpider 2D Image | 5-{4-[(4-Fluorophenoxy)methyl]phenyl}-2H-tetrazole | C14H11FN4O

5-{4-[(4-Fluorophenoxy)methyl]phenyl}-2H-tetrazole

  • Molecular FormulaC14H11FN4O
  • Average mass270.262 Da
  • Monoisotopic mass270.091675 Da
  • ChemSpider ID2239423

More details:

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

2H-Tetrazole, 5-[4-[(4-fluorophenoxy)methyl]phenyl]- [ACD/Index Name]
5-{4-[(4-Fluorophenoxy)methyl]phenyl}-2H-tetrazole [ACD/IUPAC Name]
5-{4-[(4-Fluorophénoxy)méthyl]phényl}-2H-tétrazole [French] [ACD/IUPAC Name]
5-{4-[(4-Fluorphenoxy)methyl]phenyl}-2H-tetrazol [German] [ACD/IUPAC Name]
5-{4-[(4-fluorophenoxy)methyl]phenyl}-1H-tetrazole

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

Density: 1.3±0.1 g/cm3
Boiling Point: 474.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.5±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 8.86
ACD/KOC (pH 5.5): 90.05
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.89
Polar Surface Area: 64 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 201.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 8.18E-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):  254.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.429E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -7.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0592
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1369  (months      )
   Biowin4 (Primary Survey Model) :   3.5484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1307
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2433
 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):  0.000109 Pa (8.18E-007 mm Hg)
  Log Koa (Koawin est  ): 10.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  0.00339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.213 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2564 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.438 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.571E+005
      Log Koc:  5.196 

 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 = 0.972 (BCF = 9.373)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.674E+006  hours   (1.531E+005 days)
    Half-Life from Model Lake : 4.008E+007  hours   (1.67E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00403         14.9         1000       
   Water     19.8            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  0.0977          1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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