ChemSpider 2D Image | 1-(4-Fluorophenyl)-N-{3-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}methanamine | C21H18FN5O

1-(4-Fluorophenyl)-N-{3-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}methanamine

  • Molecular FormulaC21H18FN5O
  • Average mass375.399 Da
  • Monoisotopic mass375.149536 Da
  • ChemSpider ID11867130

More details:






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

1-(4-Fluorophenyl)-N-{3-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}methanamine [ACD/IUPAC Name]
1-(4-Fluorophényl)-N-{3-[(1-phényl-1H-tétrazol-5-yl)oxy]benzyl}méthanamine [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-N-{3-[(1-phenyl-1H-tetrazol-5-yl)oxy]benzyl}methanamin [German] [ACD/IUPAC Name]
Benzenemethanamine, N-[(4-fluorophenyl)methyl]-3-[(1-phenyl-1H-tetrazol-5-yl)oxy]- [ACD/Index Name]
(4-Fluoro-benzyl)-[3-(1-phenyl-1H-tetrazol-5-yloxy)-benzyl]-amine
1-(4-fluorophenyl)-N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]methanamine
932175-26-3 [RN]
AGN-PC-01D5X4
AKOS001481326
AN-465/43411135
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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: 545.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 283.8±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 10.62
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 88.92
ACD/KOC (pH 7.4): 542.19
Polar Surface Area: 65 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 295.5±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  31.28
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1727
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9510  (months      )
   Biowin4 (Primary Survey Model) :   3.4449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1634
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1543
 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):  2.39E-006 Pa (1.79E-008 mm Hg)
  Log Koa (Koawin est  ): 17.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26 
       Octanol/air (Koa) model:  2.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.2142 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.14E+007
      Log Koc:  7.057 

 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 = 2.140 (BCF = 138.2)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.951E+011  hours   (4.146E+010 days)
    Half-Life from Model Lake : 1.086E+013  hours   (4.523E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       3.88e-007       2.59         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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