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Search term: MF = 'C_{15}H_{18}N_{2}O_{3}S_{2}'
ChemSpider 2D Image | Methyl 4-ethyl-2-{[(2-furylmethyl)carbamothioyl]amino}-5-methyl-3-thiophenecarboxylate | C15H18N2O3S2

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

  • Molecular FormulaC15H18N2O3S2
  • Average mass338.445 Da
  • Monoisotopic mass338.075897 Da
  • ChemSpider ID840266

More details:

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

3-Thiophenecarboxylic acid, 4-ethyl-2-[[[(2-furanylmethyl)amino]thioxomethyl]amino]-5-methyl-, methyl ester [ACD/Index Name]
4-Éthyl-2-{[(2-furylméthyl)carbamothioyl]amino}-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-ethyl-2-{[(2-furylmethyl)carbamothioyl]amino}-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-ethyl-2-{[(2-furylmethyl)carbamothioyl]amino}-5-methylthiophene-3-carboxylate
Methyl-4-ethyl-2-{[(2-furylmethyl)carbamothioyl]amino}-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-Ethyl-2-(3-furan-2-ylmethyl-thioureido)-5-methyl-thiophene-3-carboxylic acid methyl ester
methyl 4-ethyl-2-({[(2-furylmethyl)amino]carbonothioyl}amino)-5-methyl-3-thiophenecarboxylate
methyl 4-ethyl-2-({[(2-furylmethyl)amino]thioxomethyl}amino)-5-methylthiophene-3-carboxylate
methyl 4-ethyl-2-{[(furan-2-ylmethyl)carbamothioyl]amino}-5-methylthiophene-3-carboxylate
MFCD03945091

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

ZINC00609653 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 475.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.3±31.5 °C
Index of Refraction: 1.634
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1059.54
ACD/KOC (pH 5.5): 5093.04
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1059.46
ACD/KOC (pH 7.4): 5092.68
Polar Surface Area: 124 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 259.2±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-008  (Modified Grain method)
    Subcooled liquid VP: 6.08E-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):  47.74
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -8.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0801
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1312
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5063
 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):  8.11E-005 Pa (6.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  0.378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.1411 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.195 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  849.5
      Log Koc:  2.929 

 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 = 2.177 (BCF = 150.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+007  hours   (5.147E+005 days)
    Half-Life from Model Lake : 1.347E+008  hours   (5.615E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.00173         0.94         1000       
   Water     11.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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