Found 1520 results

Search term: MF = 'C_{17}H_{20}N_{2}O_{2}S_{2}'
ChemSpider 2D Image | Methyl 5-ethyl-2-{[(3-ethylphenyl)carbamothioyl]amino}-3-thiophenecarboxylate | C17H20N2O2S2

Methyl 5-ethyl-2-{[(3-ethylphenyl)carbamothioyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC17H20N2O2S2
  • Average mass348.483 Da
  • Monoisotopic mass348.096619 Da
  • ChemSpider ID2544110

More details:

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

3-Thiophenecarboxylic acid, 5-ethyl-2-[[[(3-ethylphenyl)amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
590353-84-7 [RN]
5-Éthyl-2-{[(3-éthylphényl)carbamothioyl]amino}-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-ethyl-2-[[[(3-ethylphenyl)amino]thioxomethyl]amino]-3-thiophenecarboxylate
Methyl 5-ethyl-2-{[(3-ethylphenyl)carbamothioyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-ethyl-2-{[(3-ethylphenyl)carbamothioyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Ethyl-2-[3-(3-ethyl-phenyl)-thioureido]-thiophene-3-carboxylic acid methyl ester
methyl 5-ethyl-2-({[(3-ethylphenyl)amino]carbonothioyl}amino)-3-thiophenecarboxylate
methyl 5-ethyl-2-({[(3-ethylphenyl)amino]thioxomethyl}amino)thiophene-3-carboxylate
methyl 5-ethyl-2-(3-(3-ethylphenyl)thioureido)thiophene-3-carboxylate
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 471.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 239.2±31.5 °C
    Index of Refraction: 1.674
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4607.77
    ACD/KOC (pH 5.5): 14585.44
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4606.97
    ACD/KOC (pH 7.4): 14582.89
    Polar Surface Area: 111 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 270.7±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-007 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):  0.3781
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.602E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -7.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0753
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3654  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0767
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5194
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.9996 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2097
      Log Koc:  3.322 

 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 = 3.108 (BCF = 1283)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.028E+006  hours   (1.261E+005 days)
    Half-Life from Model Lake : 3.303E+007  hours   (1.376E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0127          2.19         1000       
   Water     9.03            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement