ChemSpider 2D Image | 3-(4-{4-Chloro-1-[4-(methylsulfonyl)phenyl]-1H-imidazol-5-yl}-2-fluorophenoxy)propyl nitrate | C19H17ClFN3O6S

3-(4-{4-Chloro-1-[4-(methylsulfonyl)phenyl]-1H-imidazol-5-yl}-2-fluorophenoxy)propyl nitrate

  • Molecular FormulaC19H17ClFN3O6S
  • Average mass469.871 Da
  • Monoisotopic mass469.051056 Da
  • ChemSpider ID17282378

More details:

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

1-Propanol, 3-[4-[4-chloro-1-[4-(methylsulfonyl)phenyl]-1H-imidazol-5-yl]-2-fluorophenoxy]-, nitrate (ester) [ACD/Index Name]
3-(4-{4-Chlor-1-[4-(methylsulfonyl)phenyl]-1H-imidazol-5-yl}-2-fluorphenoxy)propylnitrat [German] [ACD/IUPAC Name]
3-(4-{4-Chloro-1-[4-(methylsulfonyl)phenyl]-1H-imidazol-5-yl}-2-fluorophenoxy)propyl nitrate [ACD/IUPAC Name]
Nitrate de 3-(4-{4-chloro-1-[4-(méthylsulfonyl)phényl]-1H-imidazol-5-yl}-2-fluorophénoxy)propyle [French] [ACD/IUPAC Name]
3-{4-[4-chloro-1-(4-(methylsulfonyl)phenyl)-1H-imidazol-5-yl]-2-fluorophenoxy}propyl Nitrate
CHEMBL373819
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL373819/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 679.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 365.0±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 112.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.87
ACD/KOC (pH 5.5): 1673.93
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.88
ACD/KOC (pH 7.4): 1673.95
Polar Surface Area: 125 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 318.2±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-014  (Modified Grain method)
    Subcooled liquid VP: 1.82E-011 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):  0.4379
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.167E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -14.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3366
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4891  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1532
 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):  2.43E-009 Pa (1.82E-011 mm Hg)
  Log Koa (Koawin est  ): 18.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  9.95E+005 
   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 =  20.8478 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.157 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    :  1.25E+005
      Log Koc:  5.097 

 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 = 2.371 (BCF = 234.9)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.155E+013  hours   (8.978E+011 days)
    Half-Life from Model Lake : 2.351E+014  hours   (9.794E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       9.17e-006       12.3         1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.7             3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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