ChemSpider 2D Image | Diethyl 5-{[(2,6-dimethylmorpholin-4-yl)carbothioyl]amino}-3-methylthiophene-2,4-dicarboxylate | C18H26N2O5S2

Diethyl 5-{[(2,6-dimethylmorpholin-4-yl)carbothioyl]amino}-3-methylthiophene-2,4-dicarboxylate

  • Molecular FormulaC18H26N2O5S2
  • Average mass414.539 Da
  • Monoisotopic mass414.128326 Da
  • ChemSpider ID2230727

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[[(2,6-dimethyl-4-morpholinyl)thioxomethyl]amino]-3-methyl-, diethyl ester [ACD/Index Name]
5-{[(2,6-Diméthyl-4-morpholinyl)carbonothioyl]amino}-3-méthyl-2,4-thiophènedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Diethyl 5-{[(2,6-dimethylmorpholin-4-yl)carbothioyl]amino}-3-methylthiophene-2,4-dicarboxylate
Diethyl-5-{[(2,6-dimethyl-4-morpholinyl)carbonothioyl]amino}-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
5-[(2,6-Dimethyl-morpholine-4-carbothioyl)-amino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester
diethyl 5-{[(2,6-dimethylmorpholin-4-yl)carbonothioyl]amino}-3-methylthiophene-2,4-dicarboxylate
ethyl 2-{[(2,6-dimethylmorpholin-4-yl)thioxomethyl]amino}-5-(ethoxycarbonyl)-4-methylthiophene-3-carboxylate
MFCD04136929

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

Density: 1.3±0.1 g/cm3
Boiling Point: 509.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.1±32.9 °C
Index of Refraction: 1.583
Molar Refractivity: 110.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1452.30
ACD/KOC (pH 5.5): 6382.59
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1452.27
ACD/KOC (pH 7.4): 6382.46
Polar Surface Area: 137 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 329.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-009  (Modified Grain method)
    Subcooled liquid VP: 8.12E-008 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):  57.36
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.890E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8347  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5007
   Biowin6 (MITI Non-Linear Model):   0.0901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4445
 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-005 Pa (8.12E-008 mm Hg)
  Log Koa (Koawin est  ): 14.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.909 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.9466 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.68
      Log Koc:  1.410 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.685 (BCF = 48.41)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.37E+009  hours   (2.237E+008 days)
    Half-Life from Model Lake : 5.858E+010  hours   (2.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       2.65e-005       1.85         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement