ChemSpider 2D Image | 4-Methoxy-3-[3-(4-nitrophenyl)-3-oxo-1-propen-1-yl]benzenesulfonyl chloride | C16H12ClNO6S

4-Methoxy-3-[3-(4-nitrophenyl)-3-oxo-1-propen-1-yl]benzenesulfonyl chloride

  • Molecular FormulaC16H12ClNO6S
  • Average mass381.788 Da
  • Monoisotopic mass381.007385 Da
  • ChemSpider ID2040351

More details:

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

4-Methoxy-3-[3-(4-nitrophenyl)-3-oxo-1-propen-1-yl]benzenesulfonyl chloride [ACD/IUPAC Name]
4-Methoxy-3-[3-(4-nitrophenyl)-3-oxo-1-propen-1-yl]benzolsulfonylchlorid [German] [ACD/IUPAC Name]
4-Methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]benzenesulfonyl chloride [ACD/IUPAC Name]
Benzenesulfonyl chloride, 4-methoxy-3-[3-(4-nitrophenyl)-3-oxo-1-propen-1-yl]- [ACD/Index Name]
Chlorure de 4-méthoxy-3-[3-(4-nitrophényl)-3-oxo-1-propén-1-yl]benzènesulfonyle [French] [ACD/IUPAC Name]
WSGR DO1 C1U1VR CNW [WLN]
4-Methoxy-3-(3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl)benzene-1-sulfonyl chloride
728864-69-5 [RN]
MFCD04117289

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

Density: 1.5±0.1 g/cm3
Boiling Point: 591.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±30.1 °C
Index of Refraction: 1.614
Molar Refractivity: 91.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 389.26
ACD/KOC (pH 5.5): 2487.12
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 389.26
ACD/KOC (pH 7.4): 2487.12
Polar Surface Area: 115 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 262.3±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-008 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):  0.23
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.849 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -11.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.944
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3995
   Biowin2 (Non-Linear Model)     :   0.0420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1053  (months      )
   Biowin4 (Primary Survey Model) :   3.2434  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2280
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4865
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 15.944
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  2.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0473 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  27.7073 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.124 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2703
      Log Koc:  3.432 

 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 = 1.928 (BCF = 84.8)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+010  hours   (5.423E+008 days)
    Half-Life from Model Lake :  1.42E+011  hours   (5.916E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       3.38e-005       7.37         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

Click to predict properties on the Chemicalize site


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