ChemSpider 2D Image | Methyl 2-{[(2,6-dimethylmorpholin-4-yl)carbothioyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate | C16H24N2O3S2

Methyl 2-{[(2,6-dimethylmorpholin-4-yl)carbothioyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate

  • Molecular FormulaC16H24N2O3S2
  • Average mass356.503 Da
  • Monoisotopic mass356.122833 Da
  • ChemSpider ID2227921

More details:

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

2-{[(2,6-Diméthyl-4-morpholinyl)carbonothioyl]amino}-4-éthyl-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[(2,6-dimethyl-4-morpholinyl)thioxomethyl]amino]-4-ethyl-5-methyl-, methyl ester [ACD/Index Name]
Methyl 2-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-{[(2,6-dimethylmorpholin-4-yl)carbothioyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate
Methyl-2-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-4-ethyl-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[(2,6-Dimethyl-morpholine-4-carbothioyl)-amino]-4-ethyl-5-methyl-thiophene-3-carboxylic acid methyl ester
methyl 2-(2,6-dimethylmorpholine-4-carbothioamido)-4-ethyl-5-methylthiophene-3-carboxylate
methyl 2-{[(2,6-dimethylmorpholin-4-yl)carbonothioyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate
methyl 2-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}-4-ethyl-5-methylthiophene-3-carboxylate
MFCD03945074

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 473.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 240.1±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 795.47
    ACD/KOC (pH 5.5): 4148.27
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 795.47
    ACD/KOC (pH 7.4): 4148.25
    Polar Surface Area: 111 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 291.5±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  84.51
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.717E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -8.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.251
      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)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7902
 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):  7.07E-005 Pa (5.3E-007 mm Hg)
  Log Koa (Koawin est  ): 12.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.605 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.2691 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.197 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.42
      Log Koc:  1.703 

 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 = 1.855 (BCF = 71.63)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.852E+007  hours   (1.605E+006 days)
    Half-Life from Model Lake : 4.202E+008  hours   (1.751E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000655        0.807        1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.571           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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