ChemSpider 2D Image | Methyl 2-{[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate | C18H21ClN2O4S2

Methyl 2-{[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC18H21ClN2O4S2
  • Average mass428.953 Da
  • Monoisotopic mass428.063110 Da
  • ChemSpider ID1651816

More details:

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

2-{[(4-Chloro-2,5-diméthoxyphényl)carbamothioyl]amino}-4-éthyl-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[[(4-chloro-2,5-dimethoxyphenyl)amino]thioxomethyl]amino]-4-ethyl-5-methyl-, methyl ester [ACD/Index Name]
Methyl 2-{[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-{[(4-chlor-2,5-dimethoxyphenyl)carbamothioyl]amino}-4-ethyl-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[3-(4-Chloro-2,5-dimethoxy-phenyl)-thioureido]-4-ethyl-5-methyl-thiophene-3-carboxylic acid methyl ester
methyl 2-({[(4-chloro-2,5-dimethoxyphenyl)amino]carbonothioyl}amino)-4-ethyl-5-methyl-3-thiophenecarboxylate
methyl 2-({[(4-chloro-2,5-dimethoxyphenyl)amino]thioxomethyl}amino)-4-ethyl-5-methylthiophene-3-carboxylate
methyl 2-{[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate
MFCD04227458

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

ZINC02857513 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 549.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 14575.91
ACD/KOC (pH 5.5): 33259.66
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14572.84
ACD/KOC (pH 7.4): 33252.65
Polar Surface Area: 129 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 314.1±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-011  (Modified Grain method)
    Subcooled liquid VP: 8.13E-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):  0.06499
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.471E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -10.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1184
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8647  (months      )
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3069
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6089
 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):  1.08E-006 Pa (8.13E-009 mm Hg)
  Log Koa (Koawin est  ): 15.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77 
       Octanol/air (Koa) model:  1.55E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1141 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  966.9
      Log Koc:  2.985 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.351 (BCF = 2243)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.718E+009  hours   (7.157E+007 days)
    Half-Life from Model Lake : 1.874E+010  hours   (7.807E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000393        1.26         1000       
   Water     5.11            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  27.1            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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