ChemSpider 2D Image | 2-({[(4-Chloro-2-methylphenoxy)acetyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C19H20ClN3O3S2

2-({[(4-Chloro-2-methylphenoxy)acetyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC19H20ClN3O3S2
  • Average mass437.963 Da
  • Monoisotopic mass437.063446 Da
  • ChemSpider ID3675354

More details:

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

2-({[(4-Chlor-2-methylphenoxy)acetyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-({[(4-Chloro-2-methylphenoxy)acetyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-({[2-(4-Chloro-2-méthylphénoxy)acétyl]carbamothioyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]thioxomethyl]amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
2-[({[(4-chloro-2-methylphenoxy)acetyl]amino}carbonothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{3-[2-(4-Chloro-2-methyl-phenoxy)-acetyl]-thioureido}-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 116.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1015.92
ACD/KOC (pH 5.5): 4938.43
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 844.22
ACD/KOC (pH 7.4): 4103.76
Polar Surface Area: 154 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 304.5±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-016  (Modified Grain method)
    Subcooled liquid VP: 7.77E-013 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):  0.09175
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.905E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -13.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2830
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5794  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0341
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2075
 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):  1.04E-010 Pa (7.77E-013 mm Hg)
  Log Koa (Koawin est  ): 18.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E+004 
       Octanol/air (Koa) model:  2.65E+005 
   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 = 217.0328 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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    :  1543
      Log Koc:  3.188 

 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 = 3.165 (BCF = 1462)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.17E+011  hours   (2.154E+010 days)
    Half-Life from Model Lake :  5.64E+012  hours   (2.35E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.0044          1.18         1000       
   Water     3.54            4.32e+003    1000       
   Soil      78.5            8.64e+003    1000       
   Sediment  18              3.89e+004    0          
     Persistence Time: 7.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement