ChemSpider 2D Image | 2-Ethyl 4-methyl 3-methyl-5-({oxo[(2,2,6,6-tetramethyl-4-piperidinyl)amino]acetyl}amino)-2,4-thiophenedicarboxylate | C21H31N3O6S

2-Ethyl 4-methyl 3-methyl-5-({oxo[(2,2,6,6-tetramethyl-4-piperidinyl)amino]acetyl}amino)-2,4-thiophenedicarboxylate

  • Molecular FormulaC21H31N3O6S
  • Average mass453.552 Da
  • Monoisotopic mass453.193359 Da
  • ChemSpider ID17486743

More details:

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

2,4-Thiophenedicarboxylic acid, 5-[[1,2-dioxo-2-[(2,2,6,6-tetramethyl-4-piperidinyl)amino]ethyl]amino]-3-methyl-, 2-ethyl 4-methyl ester [ACD/Index Name]
2-Ethyl 4-methyl 3-methyl-5-({oxo[(2,2,6,6-tetramethyl-4-piperidinyl)amino]acetyl}amino)-2,4-thiophenedicarboxylate [ACD/IUPAC Name]
2-Ethyl-4-methyl-3-methyl-5-({oxo[(2,2,6,6-tetramethyl-4-piperidinyl)amino]acetyl}amino)-2,4-thiophendicarboxylat [German] [ACD/IUPAC Name]
3-Méthyl-5-({2-oxo-2-[(2,2,6,6-tétraméthyl-4-pipéridinyl)amino]acétyl}amino)-2,4-thiophènedicarboxylate de 2-éthyle et de 4-méthyle [French] [ACD/IUPAC Name]
2-ethyl 4-methyl 3-methyl-5-({oxo[(2,2,6,6-tetramethylpiperidin-4-yl)amino]acetyl}amino)thiophene-2,4-dicarboxylate
2-O-ethyl 4-O-methyl 3-methyl-5-[[2-oxo-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]acetyl]amino]thiophene-2,4-dicarboxylate
3-Methyl-5-[(2,2,6,6-tetramethyl-piperidin-4-ylaminooxalyl)-amino]-thiophene-2,4-dicarboxylic acid 2-ethyl ester 4-methyl ester
919735-88-9 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.557
    Molar Refractivity: 116.4±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.63
    ACD/LogD (pH 7.4): 1.22
    ACD/BCF (pH 7.4): 1.12
    ACD/KOC (pH 7.4): 6.43
    Polar Surface Area: 151 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 52.1±5.0 dyne/cm
    Molar Volume: 361.7±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-014  (Modified Grain method)
    Subcooled liquid VP: 9.45E-012 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):  13.04
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63554 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.551E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -16.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1409
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8942  (months      )
   Biowin4 (Primary Survey Model) :   3.7300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6173
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4709
 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):  1.26E-009 Pa (9.45E-012 mm Hg)
  Log Koa (Koawin est  ): 19.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+003 
       Octanol/air (Koa) model:  3.13E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6022 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.4
      Log Koc:  2.058 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.773E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.199  days   
  Kb Half-Life at pH 7:       2.825  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.135 (BCF = 13.65)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.705E+015  hours   (1.127E+014 days)
    Half-Life from Model Lake : 2.951E+016  hours   (1.229E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       5.08e-007       2.46         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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