ChemSpider 2D Image | MFCD00625473 | C14H9Cl3N2OS

MFCD00625473

  • Molecular FormulaC14H9Cl3N2OS
  • Average mass359.658 Da
  • Monoisotopic mass357.950104 Da
  • ChemSpider ID856612

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

2,4-Dichlor-N-[(4-chlorphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-[(4-chlorophenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-[(4-chlorophényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[[(4-chlorophenyl)amino]thioxomethyl]- [ACD/Index Name]
MFCD00625473
N-(4-chlorophenyl)-N'-(2,4-dichlorobenzoyl)thiourea
(2,4-dichlorophenyl)-N-{[(4-chlorophenyl)amino]thioxomethyl}carboxamide
1-(2,4-Dichlorobenzoyl)-3-(4-chlorophenyl)thiourea
1-(4-chlorophenyl)-3-(2,4-dichlorobenzoyl)thiourea
1-(4-Chloro-phenyl)-3-(2,4-dichloro-benzoyl)-thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40156842 [DBID]
BAS 00114029 [DBID]
ZINC00639626 [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: 1.704
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 751.22
    ACD/KOC (pH 5.5): 3875.74
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 99.12
    ACD/KOC (pH 7.4): 511.40
    Polar Surface Area: 73 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 234.5±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-010  (Modified Grain method)
    Subcooled liquid VP: 1.81E-008 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):  0.1317
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046603 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.001E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -9.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4494
   Biowin2 (Non-Linear Model)     :   0.0594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6762  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2437  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0285
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1745
 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):  2.41E-006 Pa (1.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  66.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8345 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  688.8
      Log Koc:  2.838 

 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 = 3.460 (BCF = 2885)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.891E+007  hours   (2.038E+006 days)
    Half-Life from Model Lake : 5.336E+008  hours   (2.223E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00195         13.6         1000       
   Water     2.18            4.32e+003    1000       
   Soil      73.1            8.64e+003    1000       
   Sediment  24.7            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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