Found 338 results

Search term: MF = 'C_{14}H_{11}Cl_{2}NOS'
ChemSpider 2D Image | N-(3-Chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]acetamide | C14H11Cl2NOS

N-(3-Chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]acetamide

  • Molecular FormulaC14H11Cl2NOS
  • Average mass312.214 Da
  • Monoisotopic mass310.993835 Da
  • ChemSpider ID590112

More details:

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

Acetamide, N-(3-chlorophenyl)-2-[(4-chlorophenyl)thio]- [ACD/Index Name]
N-(3-Chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-2-[(4-chlorophényl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-2-[(4-chlorphenyl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
306732-55-8 [RN]
JS-0447
MFCD00169491 [MDL number]
N-(3-chlorophenyl)-2-((4-chlorophenyl)thio)acetamide
N-(3-chlorophenyl)-2-(4-chlorophenylthio)acetamide

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

TimTec1_005079 [DBID]
ZINC00041190 [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: 493.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.3±27.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3283.00
    ACD/KOC (pH 5.5): 11443.04
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3282.99
    ACD/KOC (pH 7.4): 11443.00
    Polar Surface Area: 54 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 57.8±5.0 dyne/cm
    Molar Volume: 224.0±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-007 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):  2.975
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.104E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -9.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4442
   Biowin2 (Non-Linear Model)     :   0.0593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0418  (months      )
   Biowin4 (Primary Survey Model) :   3.2720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2738
 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):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 13.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8687 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7769
      Log Koc:  3.890 

 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 = 2.496 (BCF = 313)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+008  hours   (5.97E+006 days)
    Half-Life from Model Lake : 1.563E+009  hours   (6.513E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.000176        14.4         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement