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Search term: MF = 'C_{14}H_{11}Cl_{2}NOS'
ChemSpider 2D Image | 3,4-Dichloro-N-[3-(methylsulfanyl)phenyl]benzamide | C14H11Cl2NOS

3,4-Dichloro-N-[3-(methylsulfanyl)phenyl]benzamide

  • Molecular FormulaC14H11Cl2NOS
  • Average mass312.214 Da
  • Monoisotopic mass310.993835 Da
  • ChemSpider ID731911

More details:

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

3,4-Dichlor-N-[3-(methylsulfanyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dichloro-N-[3-(methylsulfanyl)phenyl]benzamide [ACD/IUPAC Name]
3,4-Dichloro-N-[3-(méthylsulfanyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dichloro-N-[3-(methylthio)phenyl]- [ACD/Index Name]
3,4-dichloro-N-(3-methylsulfanylphenyl)benzamide
723261-68-5 [RN]

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

AN-652/42917617 [DBID]
ZINC00365056 [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: 386.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.3±27.9 °C
    Index of Refraction: 1.656
    Molar Refractivity: 82.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3298.59
    ACD/KOC (pH 5.5): 11481.93
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3298.48
    ACD/KOC (pH 7.4): 11481.54
    Polar Surface Area: 54 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 57.6±5.0 dyne/cm
    Molar Volume: 223.6±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) =  4.59

 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):  1.253
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -9.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.686
      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)    :  -0.0198
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2839
 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  ): 13.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  11.9 
   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 =  81.4756 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.575 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    :  3043
      Log Koc:  3.483 

 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 = 2.834 (BCF = 682.4)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.278E+007  hours   (2.199E+006 days)
    Half-Life from Model Lake : 5.758E+008  hours   (2.399E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000449        3.15         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.1             1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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