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Search term: MF = 'C_{18}H_{14}N_{2}O_{6}S'

ChemSpider 2D Image | 3-Nitro-N-(9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide | C18H14N2O6S

3-Nitro-N-(9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide

  • Molecular FormulaC18H14N2O6S
  • Average mass386.379 Da
  • Monoisotopic mass386.057251 Da
  • ChemSpider ID2142472

More details:






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

3-Nitro-N-(9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzenesulfonamide [ACD/IUPAC Name]
3-Nitro-N-(9-oxo-6,7,8,9-tétrahydrodibenzo[b,d]furan-2-yl)benzènesulfonamide [French] [ACD/IUPAC Name]
3-Nitro-N-(9-oxo-6,7,8,9-tetrahydrodibenzo[b,d]furan-2-yl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 3-nitro-N-(6,7,8,9-tetrahydro-9-oxo-2-dibenzofuranyl)- [ACD/Index Name]
3-nitro-N-(9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)benzenesulfonamide
8-{[(3-nitrophenyl)sulfonyl]amino}-2,3,4-trihydrobenzo[d]benzo[1,2-b]furan-1-one
c18h14n2o6s

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

ZINC05009356 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 610.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.2±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 96.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.72
ACD/KOC (pH 5.5): 1513.59
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 88.25
ACD/KOC (pH 7.4): 682.43
Polar Surface Area: 131 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 250.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-012  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  1.27
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.367E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -11.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3201
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0784  (months      )
   Biowin4 (Primary Survey Model) :   3.0912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4659
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7997
 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):  7.29E-008 Pa (5.47E-010 mm Hg)
  Log Koa (Koawin est  ): 14.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.1 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5429 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 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    :  4.738E+004
      Log Koc:  4.676 

 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 = 1.234 (BCF = 17.12)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+010  hours   (4.567E+008 days)
    Half-Life from Model Lake : 1.196E+011  hours   (4.982E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.00128         1.24         1000       
   Water     9.21            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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