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Search term: MF = 'C_{15}H_{13}NO_{5}S'
ChemSpider 2D Image | 1-{4-Nitro-3-[(phenylsulfonyl)methyl]phenyl}ethanone | C15H13NO5S

1-{4-Nitro-3-[(phenylsulfonyl)methyl]phenyl}ethanone

  • Molecular FormulaC15H13NO5S
  • Average mass319.332 Da
  • Monoisotopic mass319.051453 Da
  • ChemSpider ID1218174

More details:

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

1-{4-Nitro-3-[(phenylsulfonyl)methyl]phenyl}ethanon [German] [ACD/IUPAC Name]
1-{4-Nitro-3-[(phenylsulfonyl)methyl]phenyl}ethanone [ACD/IUPAC Name]
1-{4-Nitro-3-[(phénylsulfonyl)méthyl]phényl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[4-nitro-3-[(phenylsulfonyl)methyl]phenyl]- [ACD/Index Name]
1-(4-NITRO-3-((PHENYLSULFONYL)METHYL)PHENYL)-1-ETHANONE
1-{3-[(benzenesulfonyl)methyl]-4-nitrophenyl}ethan-1-one
1-{4-nitro-3-[(phenylsulfonyl)methyl]phenyl}-1-ethanone
339276-51-6 [RN]
MFCD00794652 [MDL number]

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

ZINC01388721 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 552.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 287.8±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 80.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.47
    ACD/KOC (pH 5.5): 410.93
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.47
    ACD/KOC (pH 7.4): 410.93
    Polar Surface Area: 105 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 235.3±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-007 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):  118.8
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -10.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4254
   Biowin2 (Non-Linear Model)     :   0.0637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3234  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2973
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4020
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 12.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0593 E-12 cm3/molecule-sec
      Half-Life =     1.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1703
      Log Koc:  3.231 

 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 = -0.178 (BCF = 0.6638)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+009  hours   (6.021E+007 days)
    Half-Life from Model Lake : 1.576E+010  hours   (6.569E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       5.21e-005       31.8         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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