ChemSpider 2D Image | Methyl 4-ethyl-5-methyl-2-({[1-(tetrahydro-2-furanyl)ethyl]carbamothioyl}amino)-3-thiophenecarboxylate | C16H24N2O3S2

Methyl 4-ethyl-5-methyl-2-({[1-(tetrahydro-2-furanyl)ethyl]carbamothioyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC16H24N2O3S2
  • Average mass356.503 Da
  • Monoisotopic mass356.122833 Da
  • ChemSpider ID2228318

More details:

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

3-Thiophenecarboxylic acid, 4-ethyl-5-methyl-2-[[[[1-(tetrahydro-2-furanyl)ethyl]amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
4-Éthyl-5-méthyl-2-({[1-(tétrahydro-2-furanyl)éthyl]carbamothioyl}amino)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-ethyl-5-methyl-2-({[1-(tetrahydro-2-furanyl)ethyl]carbamothioyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-ethyl-5-methyl-2-({[1-(tetrahydro-2-furanyl)ethyl]carbamothioyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Ethyl-5-methyl-2-{3-[1-(tetrahydro-furan-2-yl)-ethyl]-thioureido}-thiophene-3-carboxylic acid methyl ester
methyl 4-ethyl-5-methyl-2-({[(oxolan-2-ylethyl)amino]thioxomethyl}amino)thiophene-3-carboxylate
METHYL 4-ETHYL-5-METHYL-2-({[1-(OXOLAN-2-YL)ETHYL]CARBAMOTHIOYL}AMINO)THIOPHENE-3-CARBOXYLATE
methyl 4-ethyl-5-methyl-2-({[1-(tetrahydrofuran-2-yl)ethyl]carbamothioyl}amino)thiophene-3-carboxylate
methyl 4-ethyl-5-methyl-2-[({[1-(tetrahydro-2-furanyl)ethyl]amino}carbonothioyl)amino]-3-thiophenecarboxylate
MFCD04226941

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

Density: 1.2±0.1 g/cm3
Boiling Point: 484.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.6±31.5 °C
Index of Refraction: 1.605
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 691.51
ACD/KOC (pH 5.5): 3752.55
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.47
ACD/KOC (pH 7.4): 3752.35
Polar Surface Area: 120 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 286.0±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-009  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  48.74
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.767E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7241
   Biowin2 (Non-Linear Model)     :   0.9200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3390  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1313
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0359
 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):  5.8E-005 Pa (4.35E-007 mm Hg)
  Log Koa (Koawin est  ): 13.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0517 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.651 
       Mackay model           :  0.805 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.2349 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.148 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.42
      Log Koc:  1.883 

 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 = 2.071 (BCF = 117.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.048E+008  hours   (2.103E+007 days)
    Half-Life from Model Lake : 5.507E+009  hours   (2.294E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       5.79e-005       0.838        1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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