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Search term: MF = 'C_{20}H_{24}N_{4}O_{7}S'
ChemSpider 2D Image | 2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl 4-(4-methyl-1-piperidinyl)-3-nitrobenzoate | C20H24N4O7S

2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl 4-(4-methyl-1-piperidinyl)-3-nitrobenzoate

  • Molecular FormulaC20H24N4O7S
  • Average mass464.492 Da
  • Monoisotopic mass464.136566 Da
  • ChemSpider ID3760517

More details:

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

2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl 4-(4-methyl-1-piperidinyl)-3-nitrobenzoate [ACD/IUPAC Name]
2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl-4-(4-methyl-1-piperidinyl)-3-nitrobenzoat [German] [ACD/IUPAC Name]
4-(4-Méthyl-1-pipéridinyl)-3-nitrobenzoate de 2-{[2-(2,4-dioxo-1,3-thiazolidin-3-yl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(4-methyl-1-piperidinyl)-3-nitro-, 2-[[2-(2,4-dioxo-3-thiazolidinyl)ethyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.605
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.96
ACD/KOC (pH 5.5): 193.18
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.96
ACD/KOC (pH 7.4): 193.20
Polar Surface Area: 167 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 335.2±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-017  (Modified Grain method)
    Subcooled liquid VP: 2.54E-014 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):  3.303
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -15.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4004
   Biowin2 (Non-Linear Model)     :   0.1754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8343  (months      )
   Biowin4 (Primary Survey Model) :   3.2156  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1874
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6974
 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):  3.39E-012 Pa (2.54E-014 mm Hg)
  Log Koa (Koawin est  ): 18.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+005 
       Octanol/air (Koa) model:  2.59E+005 
   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 =  62.9968 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 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    :  748.2
      Log Koc:  2.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.562E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.310  days   
  Kb Half-Life at pH 7:     313.099  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.259 (BCF = 18.15)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.568E+014  hours   (6.531E+012 days)
    Half-Life from Model Lake :  1.71E+015  hours   (7.125E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.004           4.08         1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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