ChemSpider 2D Image | 4-({[4-(4-Chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide | C19H20ClNO4S

4-({[4-(4-Chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC19H20ClNO4S
  • Average mass393.884 Da
  • Monoisotopic mass393.080170 Da
  • ChemSpider ID9985967

More details:






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

2H-Pyran-4-carboxamide, 4-[[[4-(4-chlorophenoxy)phenyl]thio]methyl]tetrahydro-N-hydroxy- [ACD/Index Name]
4-({[4-(4-Chlorophenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
4-({[4-(4-Chlorophénoxy)phényl]sulfanyl}méthyl)-N-hydroxytétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
4-({[4-(4-Chlorphenoxy)phenyl]sulfanyl}methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
193021-88-4 [RN]
3BW
4-(((4-(4-chlorophenoxy)phenyl)thio)methyl)-n-hydroxytetrahydro-2h-pyran-4-carboxamide
4-((4-(4-chlorophenoxy)phenylthio)methyl)-N-hydroxytetrahydro-2H-pyran-4-carboxamide
4-({[4-(4-CHLOROPHENOXY)PHENYL]SULFANYL}METHYL)-N-HYDROXYOXANE-4-CARBOXAMIDE
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-N-hydroxyoxane-4-carboxamide
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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: 1.646
Molar Refractivity: 103.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.83
ACD/KOC (pH 5.5): 1520.96
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.23
ACD/KOC (pH 7.4): 1500.75
Polar Surface Area: 93 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 284.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-015  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  0.952
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -16.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0218
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8432  (months      )
   Biowin4 (Primary Survey Model) :   3.0281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1972
 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):  9.71E-011 Pa (7.28E-013 mm Hg)
  Log Koa (Koawin est  ): 20.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+004 
       Octanol/air (Koa) model:  5.43E+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 =  84.6838 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.516 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    :  4.072E+004
      Log Koc:  4.610 

 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 = 2.497 (BCF = 313.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.449E+014  hours   (3.104E+013 days)
    Half-Life from Model Lake : 8.126E+015  hours   (3.386E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       1.47e-005       3.03         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr




                    

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