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Search term: MF = 'C_{22}H_{26}N_{2}O_{9}S'
ChemSpider 2D Image | 2-Methoxyethyl 5-carbamoyl-2-({[(3,5-dimethoxy-4-methylbenzoyl)oxy]acetyl}amino)-4-methyl-3-thiophenecarboxylate | C22H26N2O9S

2-Methoxyethyl 5-carbamoyl-2-({[(3,5-dimethoxy-4-methylbenzoyl)oxy]acetyl}amino)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H26N2O9S
  • Average mass494.515 Da
  • Monoisotopic mass494.135895 Da
  • ChemSpider ID3173836

More details:

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

2-Methoxyethyl 5-carbamoyl-2-({[(3,5-dimethoxy-4-methylbenzoyl)oxy]acetyl}amino)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-5-carbamoyl-2-({[(3,5-dimethoxy-4-methylbenzoyl)oxy]acetyl}amino)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 5-(aminocarbonyl)-2-[[2-[(3,5-dimethoxy-4-methylbenzoyl)oxy]acetyl]amino]-4-methyl-, 2-methoxyethyl ester [ACD/Index Name]
5-Carbamoyl-2-({2-[(3,5-diméthoxy-4-méthylbenzoyl)oxy]acétyl}amino)-4-méthyl-3-thiophènecarboxylate de 2-méthoxyéthyle [French] [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: 647.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.7±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 125.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.64
ACD/KOC (pH 5.5): 991.08
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.62
ACD/KOC (pH 7.4): 990.89
Polar Surface Area: 181 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 370.8±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-016  (Modified Grain method)
    Subcooled liquid VP: 4.63E-013 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):  15.88
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  543.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -18.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3066
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0037  (months      )
   Biowin4 (Primary Survey Model) :   4.0105  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8224
   Biowin6 (MITI Non-Linear Model):   0.4142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9523
 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):  6.17E-011 Pa (4.63E-013 mm Hg)
  Log Koa (Koawin est  ): 20.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+004 
       Octanol/air (Koa) model:  1.85E+008 
   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 =  90.5694 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.417 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    :  17.66
      Log Koc:  1.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.328E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.464  days   
  Kb Half-Life at pH 7:     344.639  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.823 (BCF = 6.652)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.186E+017  hours   (1.744E+016 days)
    Half-Life from Model Lake : 4.567E+018  hours   (1.903E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       9.73e-008       2.83         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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