ChemSpider 2D Image | 2,4-Dichloro-N-[(3,4-dichlorophenyl)carbamothioyl]benzamide | C14H8Cl4N2OS

2,4-Dichloro-N-[(3,4-dichlorophenyl)carbamothioyl]benzamide

  • Molecular FormulaC14H8Cl4N2OS
  • Average mass394.103 Da
  • Monoisotopic mass391.911133 Da
  • ChemSpider ID875098

More details:

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

2,4-Dichlor-N-[(3,4-dichlorphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[(3,4-dichlorophenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[(3,4-dichlorophényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[[(3,4-dichlorophenyl)amino]thioxomethyl]- [ACD/Index Name]
(2,4-dichlorophenyl)-N-{[(3,4-dichlorophenyl)amino]thioxomethyl}carboxamide
1-(2,4-Dichloro-benzoyl)-3-(3,4-dichloro-phenyl)-thiourea
173906-25-7 [RN]
2,4-dichloro-N-{[(3,4-dichlorophenyl)amino]carbonothioyl}benzamide
AC1LK7KB
AGN-PC-0JZDFF
More...

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

AN-329/41019057 [DBID]
NSC204646 [DBID]
ZINC00674549 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 5.46
    ACD/BCF (pH 5.5): 8185.03
    ACD/KOC (pH 5.5): 21769.46
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2135.86
    ACD/KOC (pH 7.4): 5680.68
    Polar Surface Area: 73 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 66.9±3.0 dyne/cm
    Molar Volume: 246.4±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-011  (Modified Grain method)
    Subcooled liquid VP: 6.06E-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):  0.02282
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.976E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2505
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3934  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1331
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4813
 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):  8.08E-007 Pa (6.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71 
       Octanol/air (Koa) model:  399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1411 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.477 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1139
      Log Koc:  3.056 

 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 = 3.956 (BCF = 9044)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.877E+007  hours   (2.866E+006 days)
    Half-Life from Model Lake : 7.503E+008  hours   (3.126E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00349         17           1000       
   Water     1.16            4.32e+003    1000       
   Soil      59.3            8.64e+003    1000       
   Sediment  39.5            3.89e+004    0          
     Persistence Time: 1.29e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement