ChemSpider 2D Image | 2-(4-Nitrophenyl)-2-oxoethyl 4-(dipropylsulfamoyl)benzoate | C21H24N2O7S

2-(4-Nitrophenyl)-2-oxoethyl 4-(dipropylsulfamoyl)benzoate

  • Molecular FormulaC21H24N2O7S
  • Average mass448.490 Da
  • Monoisotopic mass448.130432 Da
  • ChemSpider ID1069346

More details:

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

2-(4-Nitrophenyl)-2-oxoethyl 4-(dipropylsulfamoyl)benzoate [ACD/IUPAC Name]
2-(4-Nitrophenyl)-2-oxoethyl-4-(dipropylsulfamoyl)benzoat [German] [ACD/IUPAC Name]
4-(Dipropylsulfamoyl)benzoate de 2-(4-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(dipropylamino)sulfonyl]-, 2-(4-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
2-(4-nitrophenyl)-2-oxoethyl 4-(N,N-dipropylsulfamoyl)benzoate
2-(4-nitrophenyl)-2-oxoethyl 4-[(dipropylamino)sulfonyl]benzoate
446052-44-4 [RN]
MFCD03133545

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

A2807/0118693 [DBID]
ZINC01089659 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 629.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.5±34.3 °C
    Index of Refraction: 1.571
    Molar Refractivity: 113.8±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 718.61
    ACD/KOC (pH 5.5): 3857.25
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 718.61
    ACD/KOC (pH 7.4): 3857.25
    Polar Surface Area: 135 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 346.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-012  (Modified Grain method)
    Subcooled liquid VP: 3.7E-010 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):  0.2135
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.008E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4100
   Biowin2 (Non-Linear Model)     :   0.0960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1562  (months      )
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0346
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3907
 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):  4.93E-008 Pa (3.7E-010 mm Hg)
  Log Koa (Koawin est  ): 15.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.8 
       Octanol/air (Koa) model:  454 
   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 =  25.4111 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.051 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    :  1.267E+004
      Log Koc:  4.103 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.446E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.310  hours  
  Kb Half-Life at pH 7:       5.546  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.583 (BCF = 38.25)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.157E+009  hours   (3.399E+008 days)
    Half-Life from Model Lake : 8.899E+010  hours   (3.708E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00276         10.1         1000       
   Water     8.47            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.94            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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