ChemSpider 2D Image | N-(3-Fluorophenyl)-2-{4-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}acetamide | C20H22FN7O

N-(3-Fluorophenyl)-2-{4-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}acetamide

  • Molecular FormulaC20H22FN7O
  • Average mass395.433 Da
  • Monoisotopic mass395.186981 Da
  • ChemSpider ID7579759

More details:

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

1-Piperazineacetamide, N-(3-fluorophenyl)-4-[(1-phenyl-1H-tetrazol-5-yl)methyl]- [ACD/Index Name]
N-(3-Fluorophenyl)-2-{4-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}acetamide [ACD/IUPAC Name]
N-(3-Fluorophényl)-2-{4-[(1-phényl-1H-tétrazol-5-yl)méthyl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]
N-(3-Fluorphenyl)-2-{4-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.42
ACD/KOC (pH 5.5): 271.65
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.48
ACD/KOC (pH 7.4): 302.04
Polar Surface Area: 79 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 55.0±7.0 dyne/cm
Molar Volume: 291.7±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-013  (Modified Grain method)
    Subcooled liquid VP: 2.55E-010 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):  150.3
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9929e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.188E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -19.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3230
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3766  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3434
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9836
 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):  3.4E-008 Pa (2.55E-010 mm Hg)
  Log Koa (Koawin est  ): 19.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.2 
       Octanol/air (Koa) model:  9.33E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1260 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.673E+005
      Log Koc:  5.824 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.69E+018  hours   (7.041E+016 days)
    Half-Life from Model Lake : 1.843E+019  hours   (7.681E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.61e-011       1.23         1000       
   Water     53.1            4.32e+003    1000       
   Soil      46.8            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

Click to predict properties on the Chemicalize site


Advertisement