ChemSpider 2D Image | N-(3,5-Dichloro-4-hydroxyphenyl)-2-(phenylsulfanyl)acetamide | C14H11Cl2NO2S

N-(3,5-Dichloro-4-hydroxyphenyl)-2-(phenylsulfanyl)acetamide

  • Molecular FormulaC14H11Cl2NO2S
  • Average mass328.214 Da
  • Monoisotopic mass326.988739 Da
  • ChemSpider ID847651

More details:

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

Acetamide, N-(3,5-dichloro-4-hydroxyphenyl)-2-(phenylthio)- [ACD/Index Name]
N-(3,5-Dichlor-4-hydroxyphenyl)-2-(phenylsulfanyl)acetamid [German] [ACD/IUPAC Name]
N-(3,5-Dichloro-4-hydroxyphenyl)-2-(phenylsulfanyl)acetamide [ACD/IUPAC Name]
N-(3,5-Dichloro-4-hydroxyphényl)-2-(phénylsulfanyl)acétamide [French] [ACD/IUPAC Name]
701258-28-8 [RN]
N-(3,5-dichloro-4-hydroxyphenyl)-2-(phenylthio)acetamide
N-(3,5-dichloro-4-hydroxyphenyl)-2-phenylsulfanylacetamide
N-(3,5-Dichloro-4-hydroxy-phenyl)-2-phenylsulfanyl-acetamide

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

ZINC00621098 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 502.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 257.9±30.1 °C
    Index of Refraction: 1.682
    Molar Refractivity: 83.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1416.57
    ACD/KOC (pH 5.5): 6214.89
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 418.34
    ACD/KOC (pH 7.4): 1835.36
    Polar Surface Area: 75 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 221.0±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  12.26
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.775E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -13.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6805
   Biowin2 (Non-Linear Model)     :   0.4295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0848  (months      )
   Biowin4 (Primary Survey Model) :   3.2935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0458
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8795
 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):  6.28E-007 Pa (4.71E-009 mm Hg)
  Log Koa (Koawin est  ): 16.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78 
       Octanol/air (Koa) model:  1.67E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4046 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.311E+004
      Log Koc:  4.118 

 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 = 1.455 (BCF = 28.54)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+012  hours   (5.877E+010 days)
    Half-Life from Model Lake : 1.539E+013  hours   (6.411E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       9.65e-007       11.5         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement