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

3-Phenyl-N-[(2,4,5-trichlorophenyl)carbamothioyl]propanamide

  • Molecular FormulaC16H13Cl3N2OS
  • Average mass387.711 Da
  • Monoisotopic mass385.981415 Da
  • ChemSpider ID1095237

More details:

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

3-Phenyl-N-[(2,4,5-trichlorophenyl)carbamothioyl]propanamide [ACD/IUPAC Name]
3-Phényl-N-[(2,4,5-trichlorophényl)carbamothioyl]propanamide [French] [ACD/IUPAC Name]
3-Phenyl-N-[(2,4,5-trichlorphenyl)carbamothioyl]propanamid [German] [ACD/IUPAC Name]
Benzenepropanamide, N-[thioxo[(2,4,5-trichlorophenyl)amino]methyl]- [ACD/Index Name]
1-(3-Phenyl-propionyl)-3-(2,4,5-trichloro-phenyl)-thiourea
3-phenyl-N-{[(2,4,5-trichlorophenyl)amino]carbonothioyl}propanamide
3-phenyl-N-{thioxo[(2,4,5-trichlorophenyl)amino]methyl}propanamide
642951-14-2 [RN]
MFCD03587215
N-(3-phenylpropanoyl)-N'-(2,4,5-trichlorophenyl)thiourea

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

ZINC01131622 [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: 1.675
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.60
    ACD/LogD (pH 5.5): 5.05
    ACD/BCF (pH 5.5): 4020.91
    ACD/KOC (pH 5.5): 13226.25
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3710.09
    ACD/KOC (pH 7.4): 12203.85
    Polar Surface Area: 73 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 265.9±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) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-011  (Modified Grain method)
    Subcooled liquid VP: 4.64E-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):  0.04931
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.290E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6188
   Biowin2 (Non-Linear Model)     :   0.3133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5613  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1396  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1183
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0521
 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):  6.19E-007 Pa (4.64E-009 mm Hg)
  Log Koa (Koawin est  ): 14.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85 
       Octanol/air (Koa) model:  245 
   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 =  17.4074 E-12 cm3/molecule-sec
      Half-Life =     0.614 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.373 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    :  5736
      Log Koc:  3.759 

 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 = 3.690 (BCF = 4899)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.373E+007  hours   (3.905E+006 days)
    Half-Life from Model Lake : 1.022E+009  hours   (4.26E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.58  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       0.00369         14.7         1000       
   Water     1.65            4.32e+003    1000       
   Soil      65.6            8.64e+003    1000       
   Sediment  32.8            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

    Click to predict properties on the Chemicalize site


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