ChemSpider 2D Image | 2-({2-[(2,4-Dichloro-5-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N,N-diethylacetamide | C15H20Cl2N2O3S

2-({2-[(2,4-Dichloro-5-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N,N-diethylacetamide

  • Molecular FormulaC15H20Cl2N2O3S
  • Average mass379.302 Da
  • Monoisotopic mass378.057159 Da
  • ChemSpider ID2046229

More details:

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

2-({2-[(2,4-Dichlor-5-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N,N-diethylacetamid [German] [ACD/IUPAC Name]
2-({2-[(2,4-Dichloro-5-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)-N,N-diethylacetamide [ACD/IUPAC Name]
2-({2-[(2,4-Dichloro-5-méthoxyphényl)amino]-2-oxoéthyl}sulfanyl)-N,N-diéthylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-[(2,4-dichloro-5-methoxyphenyl)amino]-2-oxoethyl]thio]-N,N-diethyl- [ACD/Index Name]
2-((2-(2,4-DICHLORO-5-METHOXYANILINO)-2-OXOETHYL)SULFANYL)-N,N-DIETHYLACETAMIDE
2-({[(2,4-dichloro-5-methoxyphenyl)carbamoyl]methyl}sulfanyl)-N,N-diethylacetamide
2-{[2-(2,4-dichloro-5-methoxyanilino)-2-oxoethyl]sulfanyl}-N,N-diethylacetamide
341965-14-8 [RN]
MFCD00975657 [MDL number]

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

Bionet1_002631 [DBID]
ZINC04013218 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 536.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.4±30.1 °C
    Index of Refraction: 1.586
    Molar Refractivity: 96.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.10
    ACD/KOC (pH 5.5): 1621.31
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.08
    ACD/KOC (pH 7.4): 1621.11
    Polar Surface Area: 84 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 287.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-011  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  12.24
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -12.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7543
   Biowin2 (Non-Linear Model)     :   0.7725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7812  (months      )
   Biowin4 (Primary Survey Model) :   3.4578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2599
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2518
 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):  8.2E-007 Pa (6.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1242 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1379
      Log Koc:  3.140 

 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 = 1.577 (BCF = 37.78)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.609E+011  hours   (1.087E+010 days)
    Half-Life from Model Lake : 2.847E+012  hours   (1.186E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       4.81e-006       5.34         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.249           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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