ChemSpider 2D Image | N-(4-sec-Butylphenyl)-2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]acetamide | C19H20FN5O

N-(4-sec-Butylphenyl)-2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]acetamide

  • Molecular FormulaC19H20FN5O
  • Average mass353.393 Da
  • Monoisotopic mass353.165192 Da
  • ChemSpider ID2398443

More details:

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

2H-Tetrazole-2-acetamide, 5-(2-fluorophenyl)-N-[4-(1-methylpropyl)phenyl]- [ACD/Index Name]
N-(4-sec-Butylphenyl)-2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]acetamide [ACD/IUPAC Name]
N-(4-sec-Butylphényl)-2-[5-(2-fluorophényl)-2H-tétrazol-2-yl]acétamide [French] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-2-[5-(2-fluorphenyl)-2H-tetrazol-2-yl]acetamid [German] [ACD/IUPAC Name]
N-(4-sec-butylphenyl)-2-[5-(2-fluorophenyl)-2H-tetraazol-2-yl]acetamide
N-(4-sec-Butyl-phenyl)-2-[5-(2-fluoro-phenyl)-tetrazol-2-yl]-acetamide
N-[4-(butan-2-yl)phenyl]-2-[5-(2-fluorophenyl)-2H-tetrazol-2-yl]acetamide

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

AN-465/40769504 [DBID]
BAS 03258532 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.39
ACD/KOC (pH 5.5): 782.54
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.39
ACD/KOC (pH 7.4): 782.57
Polar Surface Area: 73 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 280.9±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-011  (Modified Grain method)
    Subcooled liquid VP: 4.19E-009 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):  3.605
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.625E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -10.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0341
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8822  (months      )
   Biowin4 (Primary Survey Model) :   3.4882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0396
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6838
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 14.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3846 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.189E+005
      Log Koc:  5.715 

 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 = 2.198 (BCF = 157.9)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.35E+009  hours   (1.813E+008 days)
    Half-Life from Model Lake : 4.746E+010  hours   (1.977E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.000381        12           1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement