ChemSpider 2D Image | Dimethyl 5-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-3-methyl-2,4-thiophenedicarboxylate | C15H21NO7S2

Dimethyl 5-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-3-methyl-2,4-thiophenedicarboxylate

  • Molecular FormulaC15H21NO7S2
  • Average mass391.460 Da
  • Monoisotopic mass391.075928 Da
  • ChemSpider ID2742534

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-3-methyl-, dimethyl ester [ACD/Index Name]
5-[(2,6-Diméthyl-4-morpholinyl)sulfonyl]-3-méthyl-2,4-thiophènedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-3-methyl-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
Dimethyl 5-[(2,6-dimethylmorpholin-4-yl)sulfonyl]-3-methylthiophene-2,4-dicarboxylate
Dimethyl-5-[(2,6-dimethyl-4-morpholinyl)sulfonyl]-3-methyl-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.4±32.9 °C
Index of Refraction: 1.530
Molar Refractivity: 91.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.39
ACD/KOC (pH 5.5): 482.59
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.39
ACD/KOC (pH 7.4): 482.59
Polar Surface Area: 136 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 297.3±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  169.5
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3330.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.873E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -10.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6169
   Biowin2 (Non-Linear Model)     :   0.9403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3439
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0714
 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):  2.37E-005 Pa (1.78E-007 mm Hg)
  Log Koa (Koawin est  ): 12.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5629 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.62
      Log Koc:  1.775 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.481 (BCF = 3.027)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+009  hours   (7.887E+007 days)
    Half-Life from Model Lake : 2.065E+010  hours   (8.604E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       5.17e-005       4.98         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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