ChemSpider 2D Image | CP-544439 | C18H19FN2O6S

CP-544439

  • Molecular FormulaC18H19FN2O6S
  • Average mass410.417 Da
  • Monoisotopic mass410.094788 Da
  • ChemSpider ID8041941

More details:

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

230954-09-3 [RN]
2H-Pyran-4-carboxamide, 4-[[[4-(4-fluorophenoxy)phenyl]sulfonyl]amino]tetrahydro-N-hydroxy- [ACD/Index Name]
4-({[4-(4-Fluorophenoxy)phenyl]sulfonyl}amino)-N-hydroxytetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
4-({[4-(4-Fluorophénoxy)phényl]sulfonyl}amino)-N-hydroxytétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
4-({[4-(4-Fluorphenoxy)phenyl]sulfonyl}amino)-N-hydroxytetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
516DO4KL5R
CP-544439
2H-Pyran-4-carboxamide, 4-(((4-(4-fluorophenoxy)phenyl)sulfonyl)amino)tetrahydro-N-hydroxy-
4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxyoxane-4-carboxamide
4-[4-(4-Fluoro-phenoxy)-benzenesulfonylamino]-tetrahydro-pyran-4-carboxylic acid hydroxyamide
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 98.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 207.87
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.53
ACD/KOC (pH 7.4): 197.28
Polar Surface Area: 122 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 67.7±5.0 dyne/cm
Molar Volume: 275.2±5.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-016  (Modified Grain method)
    Subcooled liquid VP: 4.74E-014 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):  149.9
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.819E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -17.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6572
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6063  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0825
   Biowin6 (MITI Non-Linear Model):   0.0001
 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):  6.32E-012 Pa (4.74E-014 mm Hg)
  Log Koa (Koawin est  ): 18.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75E+005 
       Octanol/air (Koa) model:  7.94E+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 =  48.2531 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.660 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    :  9459
      Log Koc:  3.976 

 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 = 0.423 (BCF = 2.649)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.441E+015  hours   (2.267E+014 days)
    Half-Life from Model Lake : 5.936E+016  hours   (2.473E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.09e-005       5.32         1000       
   Water     38.3            4.32e+003    1000       
   Soil      61.6            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 2.02e+003 hr

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