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Search term: MF = 'C_{18}H_{20}Cl_{2}N_{4}O_{3}S'
ChemSpider 2D Image | 5-{[(3,4-Dichlorophenyl)carbamoyl]amino}-N~2~,N~2~-diethyl-3-methyl-2,4-thiophenedicarboxamide | C18H20Cl2N4O3S

5-{[(3,4-Dichlorophenyl)carbamoyl]amino}-N2,N2-diethyl-3-methyl-2,4-thiophenedicarboxamide

  • Molecular FormulaC18H20Cl2N4O3S
  • Average mass443.347 Da
  • Monoisotopic mass442.063324 Da
  • ChemSpider ID1138257

More details:

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

2,4-Thiophenedicarboxamide, 5-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]-N2,N2-diethyl-3-methyl- [ACD/Index Name]
5-{[(3,4-Dichlorophenyl)carbamoyl]amino}-N2,N2-diethyl-3-methyl-2,4-thiophenedicarboxamide [ACD/IUPAC Name]
5-{[(3,4-Dichlorophényl)carbamoyl]amino}-N2,N2-diéthyl-3-méthyl-2,4-thiophènedicarboxamide [French] [ACD/IUPAC Name]
5-{[(3,4-Dichlorphenyl)carbamoyl]amino}-N2,N2-diethyl-3-methyl-2,4-thiophendicarboxamid [German] [ACD/IUPAC Name]
2-{[N-(3,4-dichlorophenyl)carbamoyl]amino}-5-(N,N-diethylcarbamoyl)-4-methylthiophene-3-carboxamide
5-({[(3,4-dichlorophenyl)amino]carbonyl}amino)-N2,N2-diethyl-3-methyl-2,4-thiophenedicarboxamide
5-[(3,4-dichlorophenyl)carbamoylamino]-2-N,2-N-diethyl-3-methylthiophene-2,4-dicarboxamide
5-[3-(3,4-Dichloro-phenyl)-ureido]-3-methyl-thiophene-2,4-dicarboxylic acid 4-amide 2-diethylamide
5-{[(3,4-dichlorophenyl)carbamoyl]amino}-N2,N2-diethyl-3-methylthiophene-2,4-dicarboxamide
727656-20-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 513.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.5±30.1 °C
    Index of Refraction: 1.671
    Molar Refractivity: 114.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 862.20
    ACD/KOC (pH 5.5): 4394.47
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 862.09
    ACD/KOC (pH 7.4): 4393.92
    Polar Surface Area: 133 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 306.5±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-015  (Modified Grain method)
    Subcooled liquid VP: 2.15E-012 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):  3.788
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.158E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -20.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6466
   Biowin2 (Non-Linear Model)     :   0.2045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1755
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8694
 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):  2.87E-010 Pa (2.15E-012 mm Hg)
  Log Koa (Koawin est  ): 23.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+004 
       Octanol/air (Koa) model:  1.41E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.0957 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1941
      Log Koc:  3.288 

 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 = 1.677 (BCF = 47.57)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.348E+019  hours   (9.784E+017 days)
    Half-Life from Model Lake : 2.562E+020  hours   (1.067E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       9.16e-011       1.94         1000       
   Water     6.31            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.224           3.89e+004    0          
     Persistence Time: 6.75e+003 hr

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