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Search term: MF = 'C_{21}H_{19}NO_{7}S_{2}'
ChemSpider 2D Image | 5-Nitro-2-[1-(phenylsulfonyl)ethyl]phenyl 4-methylbenzenesulfonate | C21H19NO7S2

5-Nitro-2-[1-(phenylsulfonyl)ethyl]phenyl 4-methylbenzenesulfonate

  • Molecular FormulaC21H19NO7S2
  • Average mass461.508 Da
  • Monoisotopic mass461.060303 Da
  • ChemSpider ID9937007

More details:

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

4-Méthylbenzènesulfonate de 5-nitro-2-[1-(phénylsulfonyl)éthyl]phényle [French] [ACD/IUPAC Name]
5-Nitro-2-[1-(phenylsulfonyl)ethyl]phenyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
5-Nitro-2-[1-(phenylsulfonyl)ethyl]phenyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
Phenol, 5-nitro-2-[1-(phenylsulfonyl)ethyl]-, 4-methylbenzenesulfonate (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: 681.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 365.7±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.75
ACD/KOC (pH 5.5): 2544.01
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.75
ACD/KOC (pH 7.4): 2544.01
Polar Surface Area: 140 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 330.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-014  (Modified Grain method)
    Subcooled liquid VP: 3.03E-011 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):  0.2025
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.054E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -11.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4056
   Biowin2 (Non-Linear Model)     :   0.0247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9569  (months      )
   Biowin4 (Primary Survey Model) :   3.0099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7177
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7232
 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):  4.04E-009 Pa (3.03E-011 mm Hg)
  Log Koa (Koawin est  ): 15.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  743 
       Octanol/air (Koa) model:  1.82E+003 
   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 =  19.2015 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.684 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    :  6.569E+005
      Log Koc:  5.818 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.369 (BCF = 233.9)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.906E+010  hours   (1.628E+009 days)
    Half-Life from Model Lake : 4.261E+011  hours   (1.776E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.00776         13.4         1000       
   Water     8.62            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.52            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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