ChemSpider 2D Image | Methyl [4-({[(4-chlorophenyl)sulfanyl]acetyl}amino)phenoxy]acetate | C17H16ClNO4S

Methyl [4-({[(4-chlorophenyl)sulfanyl]acetyl}amino)phenoxy]acetate

  • Molecular FormulaC17H16ClNO4S
  • Average mass365.831 Da
  • Monoisotopic mass365.048859 Da
  • ChemSpider ID1080793

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

[4-({2-[(4-Chlorophényl)sulfanyl]acétyl}amino)phénoxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-[[2-[(4-chlorophenyl)thio]acetyl]amino]phenoxy]-, methyl ester [ACD/Index Name]
Methyl [4-({[(4-chlorophenyl)sulfanyl]acetyl}amino)phenoxy]acetate [ACD/IUPAC Name]
Methyl-[4-({[(4-chlorphenyl)sulfanyl]acetyl}amino)phenoxy]acetat [German] [ACD/IUPAC Name]
{4-[2-(4-Chloro-phenylsulfanyl)-acetylamino]-phenoxy}-acetic acid methyl ester
518009-32-0 [RN]
acetic acid, [4-[[[(4-chlorophenyl)thio]acetyl]amino]phenoxy]-, methyl ester
methyl [4-({[(4-chlorophenyl)thio]acetyl}amino)phenoxy]acetate
methyl 2-(4-(2-((4-chlorophenyl)thio)acetamido)phenoxy)acetate
METHYL 2-(4-{2-[(4-CHLOROPHENYL)SULFANYL]ACETAMIDO}PHENOXY)ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01110160 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 554.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.5±3.0 kJ/mol
    Flash Point: 289.0±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 94.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.58
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 562.27
    ACD/KOC (pH 5.5): 3236.02
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 562.28
    ACD/KOC (pH 7.4): 3236.05
    Polar Surface Area: 90 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 57.5±5.0 dyne/cm
    Molar Volume: 270.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-008 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):  10.61
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.305E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -12.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9072
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2120  (months      )
   Biowin4 (Primary Survey Model) :   3.6661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4605
   Biowin6 (MITI Non-Linear Model):   0.1467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5752
 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):  1.52E-006 Pa (1.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97 
       Octanol/air (Koa) model:  834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3671 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1704
      Log Koc:  3.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.708 (BCF = 51.03)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+011  hours   (4.8E+009 days)
    Half-Life from Model Lake : 1.257E+012  hours   (5.237E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       5.52e-006       11.5         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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