ChemSpider 2D Image | N-Hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide | C19H18F3NO6S

N-Hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC19H18F3NO6S
  • Average mass445.409 Da
  • Monoisotopic mass445.080688 Da
  • ChemSpider ID8108825

More details:






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

2H-Pyran-4-carboxamide, tetrahydro-N-hydroxy-4-[[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfonyl]- [ACD/Index Name]
N-Hydroxy-4-({4-[4-(trifluormethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
N-Hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-Hydroxy-4-({4-[4-(trifluorométhyl)phénoxy]phényl}sulfonyl)tétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
226395-57-9 [RN]
N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]benzene}sulfonyl)oxane-4-carboxamide
N-hydroxy-4-{4-[4-(trifluoromethyl)phenoxy]benzenesulfonyl}oxane-4-carboxamide
SC-77774

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

294 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 99.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.29
ACD/KOC (pH 5.5): 289.49
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.03
ACD/KOC (pH 7.4): 285.64
Polar Surface Area: 110 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 308.4±3.0 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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-016  (Modified Grain method)
    Subcooled liquid VP: 1.48E-013 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):  17.37
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  769.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -17.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3843
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1519
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8209
 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):  1.97E-011 Pa (1.48E-013 mm Hg)
  Log Koa (Koawin est  ): 19.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+005 
       Octanol/air (Koa) model:  1.09E+007 
   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 =  41.5548 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.089 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    :  2.55E+004
      Log Koc:  4.407 

 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 = 1.069 (BCF = 11.73)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+016  hours   (4.68E+014 days)
    Half-Life from Model Lake : 1.225E+017  hours   (5.106E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       4.05e-006       6.18         1000       
   Water     16              4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 3.96e+003 hr




                    

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