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Search term: MF = 'C_{22}H_{26}N_{2}O_{9}S'
ChemSpider 2D Image | 2-[(3,4-Dimethoxybenzyl)amino]-2-oxoethyl 2-hydroxy-5-(4-morpholinylsulfonyl)benzoate | C22H26N2O9S

2-[(3,4-Dimethoxybenzyl)amino]-2-oxoethyl 2-hydroxy-5-(4-morpholinylsulfonyl)benzoate

  • Molecular FormulaC22H26N2O9S
  • Average mass494.515 Da
  • Monoisotopic mass494.135895 Da
  • ChemSpider ID3176915

More details:

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

2-[(3,4-Dimethoxybenzyl)amino]-2-oxoethyl 2-hydroxy-5-(4-morpholinylsulfonyl)benzoate [ACD/IUPAC Name]
2-[(3,4-Dimethoxybenzyl)amino]-2-oxoethyl-2-hydroxy-5-(4-morpholinylsulfonyl)benzoat [German] [ACD/IUPAC Name]
2-Hydroxy-5-(4-morpholinylsulfonyl)benzoate de 2-[(3,4-diméthoxybenzyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-(4-morpholinylsulfonyl)-, 2-[[(3,4-dimethoxyphenyl)methyl]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: 1.586
Molar Refractivity: 120.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 37.47
ACD/KOC (pH 5.5): 437.29
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 26.78
Polar Surface Area: 149 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 359.8±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-017  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  43.49
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  827.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -18.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9287
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1238  (months      )
   Biowin4 (Primary Survey Model) :   3.7528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0329
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5736
 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):  2.48E-012 Pa (1.86E-014 mm Hg)
  Log Koa (Koawin est  ): 20.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+006 
       Octanol/air (Koa) model:  1.06E+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 = 135.5928 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2106
      Log Koc:  3.323 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.093E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.340  days   
  Kb Half-Life at pH 7:      73.398  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.951 (BCF = 8.943)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.659E+017  hours   (6.911E+015 days)
    Half-Life from Model Lake : 1.809E+018  hours   (7.539E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       5.73e-006       1.89         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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