ChemSpider 2D Image | Methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-2-(methoxycarbonyl)-3-thiopheneacetate | C16H18N2O8S

Methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-2-(methoxycarbonyl)-3-thiopheneacetate

  • Molecular FormulaC16H18N2O8S
  • Average mass398.388 Da
  • Monoisotopic mass398.078400 Da
  • ChemSpider ID9691625

More details:

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

3-Thiopheneacetic acid, 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-2-(methoxycarbonyl)-, methyl ester [ACD/Index Name]
5-[Bis(2-méthoxy-2-oxoéthyl)amino]-4-cyano-3-(2-méthoxy-2-oxoéthyl)-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
674773-13-8 [RN]
Methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-2-(methoxycarbonyl)-3-thiopheneacetate
Methyl 5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyano-3-(2-methoxy-2-oxoethyl)-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-5-[bis(2-methoxy-2-oxoethyl)amino]-4-cyan-3-(2-methoxy-2-oxoethyl)-2-thiophencarboxylat [German] [ACD/IUPAC Name]
T5SJ BVO1 C1VO1 DCN EN1VO1&1VO1 [WLN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 541.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.5±30.1 °C
Index of Refraction: 1.550
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.40
ACD/KOC (pH 5.5): 159.74
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.40
ACD/KOC (pH 7.4): 159.74
Polar Surface Area: 160 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 287.8±5.0 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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-009  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  198.6
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7880 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -12.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4110
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7671  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9335
   Biowin6 (MITI Non-Linear Model):   0.7341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0605
 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):  2.64E-005 Pa (1.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  4.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.804 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3959 E-12 cm3/molecule-sec
      Half-Life =     0.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.852 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1185
      Log Koc:  3.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.470E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.456  days   
  Kb Half-Life at pH 7:      54.565  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.141 (BCF = 1.384)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.794E+010  hours   (2.831E+009 days)
    Half-Life from Model Lake : 7.412E+011  hours   (3.088E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.42e-006       7.25         1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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