ChemSpider 2D Image | 2-[5-(3-Fluorophenyl)-2H-tetrazol-2-yl]-1-(1-pyrrolidinyl)ethanone | C13H14FN5O

2-[5-(3-Fluorophenyl)-2H-tetrazol-2-yl]-1-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC13H14FN5O
  • Average mass275.282 Da
  • Monoisotopic mass275.118225 Da
  • ChemSpider ID5810103

More details:

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

2-[5-(3-Fluorophenyl)-2H-tetrazol-2-yl]-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-[5-(3-Fluorophényl)-2H-tétrazol-2-yl]-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
2-[5-(3-Fluorphenyl)-2H-tetrazol-2-yl]-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[5-(3-fluorophenyl)-2H-tetrazol-2-yl]-1-(1-pyrrolidinyl)- [ACD/Index Name]

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

ZINC05089085 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 255.0±31.5 °C
Index of Refraction: 1.679
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 67.84
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.54
ACD/KOC (pH 7.4): 67.84
Polar Surface Area: 64 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 192.3±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-008  (Modified Grain method)
    Subcooled liquid VP: 2.58E-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):  1952
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0166
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1297  (months      )
   Biowin4 (Primary Survey Model) :   3.6695  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1984
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5676
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 11.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9093 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.399E+004
      Log Koc:  4.732 

 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 = 0.149 (BCF = 1.408)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.461E+009  hours   (6.087E+007 days)
    Half-Life from Model Lake : 1.594E+010  hours   (6.64E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.74e-006       9.2          1000       
   Water     41.9            1.44e+003    1000       
   Soil      58              2.88e+003    1000       
   Sediment  0.0918          1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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