ChemSpider 2D Image | 2-chloro-N-(4-chloro-1,1-dioxidotetrahydrothien-3-yl)acetamide | C6H9Cl2NO3S

2-chloro-N-(4-chloro-1,1-dioxidotetrahydrothien-3-yl)acetamide

  • Molecular FormulaC6H9Cl2NO3S
  • Average mass246.112 Da
  • Monoisotopic mass244.968018 Da
  • ChemSpider ID3022294

More details:

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

2-Chlor-N-(4-chlor-1,1-dioxidotetrahydro-3-thiophenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(4-chloro-1,1-dioxidotetrahydro-3-thiophenyl)acetamide [ACD/IUPAC Name]
2-chloro-N-(4-chloro-1,1-dioxidotetrahydrothien-3-yl)acetamide
2-Chloro-N-(4-chloro-1,1-dioxydotétrahydro-3-thiophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-(4-chlorotetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
2-chloro-N-(4-chloro-1,1-dioxidotetrahydrothiophen-3-yl)acetamide
2-chloro-N-(4-chloro-1,1-dioxo-1??-thiolan-3-yl)acetamide
2-chloro-N-(4-chloro-1,1-dioxo-1λ6-thiolan-3-yl)acetamide
2-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
757221-66-2 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 576.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.3±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 50.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.80
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.70
    ACD/LogD (pH 7.4): -0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.70
    Polar Surface Area: 72 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 158.6±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) =  -1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-007  (Modified Grain method)
    Subcooled liquid VP: 5.97E-006 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):  2.067e+005
       log Kow used: -1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6709e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.635E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.08  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6177
   Biowin2 (Non-Linear Model)     :   0.1824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2225
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1038
 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):  0.000796 Pa (5.97E-006 mm Hg)
  Log Koa (Koawin est  ): 10.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.00248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.12 
       Mackay model           :  0.232 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6475 E-12 cm3/molecule-sec
      Half-Life =     1.005 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.43
      Log Koc:  1.854 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.57E+009  hours   (1.904E+008 days)
    Half-Life from Model Lake : 4.985E+010  hours   (2.077E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.3e-006        24.1         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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