ChemSpider 2D Image | 3,4-Dimethyl-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide | C16H13Cl3N2OS

3,4-Dimethyl-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide

  • Molecular FormulaC16H13Cl3N2OS
  • Average mass387.711 Da
  • Monoisotopic mass385.981415 Da
  • ChemSpider ID1119720

More details:

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

3,4-Dimethyl-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3,4-Diméthyl-N-[(2,4,5-trichlorophényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
3,4-Dimethyl-N-[(2,4,5-trichlorphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
Benzamide, 3,4-dimethyl-N-[thioxo[(2,4,5-trichlorophenyl)amino]methyl]- [ACD/Index Name]
3,4-dimethyl-N-{[(2,4,5-trichlorophenyl)amino]carbonothioyl}benzamide

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

ZINC01170133 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8391.96
ACD/KOC (pH 5.5): 22395.91
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7782.24
ACD/KOC (pH 7.4): 20768.71
Polar Surface Area: 73 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 267.0±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-011  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.01031
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00044701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -8.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5453
   Biowin2 (Non-Linear Model)     :   0.1185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4645  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0455
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7272
 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):  6.2E-007 Pa (4.65E-009 mm Hg)
  Log Koa (Koawin est  ): 15.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84 
       Octanol/air (Koa) model:  685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0184 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1883
      Log Koc:  3.275 

 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 = 4.303 (BCF = 2.009e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.162E+007  hours   (1.734E+006 days)
    Half-Life from Model Lake :  4.54E+008  hours   (1.892E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.00633         18.3         1000       
   Water     0.829           4.32e+003    1000       
   Soil      54.3            8.64e+003    1000       
   Sediment  44.9            3.89e+004    0          
     Persistence Time: 1.37e+004 hr

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