ChemSpider 2D Image | 2-(2-Chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)acetamide | C21H25ClN2O4S

2-(2-Chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)acetamide

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID4392435

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

2-(2-Chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)acetamide [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-N-[4-(diméthylamino)benzyl]-N-(1,1-dioxydotétrahydro-3-thiophényl)acétamide [French] [ACD/IUPAC Name]
2-(2-Chlorphenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
2-(2-chlorophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
2-(2-chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)acetamide
2-(2-chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
573941-74-9 [RN]
AC1NQI3M
AGN-PC-0LOPW3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42093516 [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: 678.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 363.9±31.5 °C
    Index of Refraction: 1.622
    Molar Refractivity: 114.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 52.69
    ACD/KOC (pH 5.5): 572.38
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.05
    ACD/KOC (pH 7.4): 652.30
    Polar Surface Area: 75 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 59.1±5.0 dyne/cm
    Molar Volume: 324.5±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
    Subcooled liquid VP: 9.03E-010 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):  26.55
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.333E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -14.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4939
   Biowin2 (Non-Linear Model)     :   0.0762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6598  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0465  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2127
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2554
 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):  1.2E-007 Pa (9.03E-010 mm Hg)
  Log Koa (Koawin est  ): 16.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.9 
       Octanol/air (Koa) model:  8.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.7077 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.626E+004
      Log Koc:  4.211 

 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 = 0.951 (BCF = 8.939)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+013  hours   (4.951E+011 days)
    Half-Life from Model Lake : 1.296E+014  hours   (5.401E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       6.47e-007       1.04         1000       
   Water     19.7            4.32e+003    1000       
   Soil      80.2            8.64e+003    1000       
   Sediment  0.0962          3.89e+004    0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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