Found 23 results

Search term: MF = 'C_{19}H_{20}NO_{6}S'
ChemSpider 2D Image | 3-(4-{[4-(Propoxycarbonyl)phenyl]sulfamoyl}phenyl)propanoate | C19H20NO6S

3-(4-{[4-(Propoxycarbonyl)phenyl]sulfamoyl}phenyl)propanoate

  • Molecular FormulaC19H20NO6S
  • Average mass390.431 Da
  • Monoisotopic mass390.101685 Da
  • ChemSpider ID5834804

  • Charge - Charge

More details:

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

3-(4-{[4-(Propoxycarbonyl)phenyl]sulfamoyl}phenyl)propanoat [German] [ACD/IUPAC Name]
3-(4-{[4-(Propoxycarbonyl)phenyl]sulfamoyl}phenyl)propanoate [ACD/IUPAC Name]
3-(4-{[4-(Propoxycarbonyl)phényl]sulfamoyl}phényl)propanoate [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[[[4-(propoxycarbonyl)phenyl]amino]sulfonyl]-, ion(1-) [ACD/Index Name]

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

ZINC05135041 [DBID]

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

Density:
Boiling Point: 578.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.4±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 18.88
ACD/KOC (pH 5.5): 142.01
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.12
Polar Surface Area: 121 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.24E-009 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):  5.472
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.949E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -11.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8627
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7641  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8290  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3079
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 15.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  1.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5104 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  500.7
      Log Koc:  2.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.257E-004  L/mol-sec
  Kb Half-Life at pH 8:      41.782  years  
  Kb Half-Life at pH 7:     417.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.022E+010  hours   (1.676E+009 days)
    Half-Life from Model Lake : 4.388E+011  hours   (1.828E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       0.000564        12.5         1000       
   Water     15.9            360          1000       
   Soil      82.9            720          1000       
   Sediment  1.16            3.24e+003    0          
     Persistence Time: 789 hr

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