ChemSpider 2D Image | 1-{3-[4-(5-Fluoro-benzotriazol-1-yl)-piperidine-1-sulfonyl]-phenyl}-ethanone | C19H19FN4O3S

1-{3-[4-(5-Fluoro-benzotriazol-1-yl)-piperidine-1-sulfonyl]-phenyl}-ethanone

  • Molecular FormulaC19H19FN4O3S
  • Average mass402.443 Da
  • Monoisotopic mass402.116180 Da
  • ChemSpider ID568113

More details:






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

1-(3-{[4-(5-Fluor-1H-benzotriazol-1-yl)-1-piperidinyl]sulfonyl}phenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-{[4-(5-Fluoro-1H-benzotriazol-1-yl)-1-piperidinyl]sulfonyl}phenyl)ethanone [ACD/IUPAC Name]
1-(3-{[4-(5-Fluoro-1H-benzotriazol-1-yl)-1-pipéridinyl]sulfonyl}phényl)éthanone [French] [ACD/IUPAC Name]
1-{3-[4-(5-Fluoro-benzotriazol-1-yl)-piperidine-1-sulfonyl]-phenyl}-ethanone
Ethanone, 1-[3-[[4-(5-fluoro-1H-1,2,3-benzotriazol-1-yl)-1-piperidinyl]sulfonyl]phenyl]- [ACD/Index Name]

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

ASN 06367059 [DBID]
MLS000032858 [DBID]
SMR000006511 [DBID]
ZINC01380788 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 628.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.7±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 104.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.39
ACD/KOC (pH 5.5): 491.36
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.39
ACD/KOC (pH 7.4): 491.36
Polar Surface Area: 94 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 274.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  1.521
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.795E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -11.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2472
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8804  (months      )
   Biowin4 (Primary Survey Model) :   3.2583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2007
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7440
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 13.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  13.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8638 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.138E+005
      Log Koc:  5.330 

 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 = 0.478 (BCF = 3.004)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.182E+009  hours   (2.576E+008 days)
    Half-Life from Model Lake : 6.744E+010  hours   (2.81E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000747        8.89         1000       
   Water     13.4            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  0.145           1.3e+004     0          
     Persistence Time: 2.46e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement