ChemSpider 2D Image | NSC 697923 | C11H9NO5S

NSC 697923

  • Molecular FormulaC11H9NO5S
  • Average mass267.258 Da
  • Monoisotopic mass267.020142 Da
  • ChemSpider ID349633

More details:

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

2-[(4-Methylphenyl)sulfonyl]-5-nitrofuran [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]-5-nitrofuran [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]-5-nitrofurane [French] [ACD/IUPAC Name]
343351-67-7 [RN]
Furan, 2-[(4-methylphenyl)sulfonyl]-5-nitro- [ACD/Index Name]
NSC 697923
[343351-67-7] [RN]
2-(4-methylbenzenesulfonyl)-5-nitrofuran
2-(4-methylphenyl)sulfonyl-5-nitrofuran
2-[(4-methylphenyl)sulfonyl]-5-nitro-furan
More...

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

AIDS152835 [DBID]
AIDS-152835 [DBID]
CCRIS 4693 [DBID]
NCI60_034979 [DBID]
NCIMech_000297 [DBID]
NSC697923 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Enzymes Tocris Bioscience 4858
      Ligases Tocris Bioscience 4858
      Selective inhibitor of the E2 ubiquitin (Ub) conjugating enzyme UBE2N (Ubc13). Inhibits UBE2N-Ub conjugation and activity of the UBE2N-Ueva1A complex. Has no effect on UbcH5c activity. Inhibits NF-?B activation in diffuse large B-cell lymphoma (DLBCL) cells. Inhibits cell growth and induces apoptosis in DLBCL and neuroblastoma (NB) cell lines. Supresses NB cell xenograft tumor growth in vivo. Tocris Bioscience 4858
      Selective inhibitor of the E2 ubiquitin (Ub) conjugating enzyme UBE2N (Ubc13). Inhibits UBE2N-Ub conjugation and activity of the UBE2N-Ueva1A complex. Has no effect on UbcH5c activity. Inhibits NF-?B activation in diffuse large B-cell lymphoma (DLBCL) cells. Inhibits cell growth and induces apoptosis in DLBCL and neuroblastoma (NB) cell lines. Supresses NB cell xenograft tumor growth in vivo. Tocris Bioscience 4858
      Selective inhibitor of the E2 ubiquitin (Ub) conjugating enzyme UBE2N (Ubc13). Inhibits UBE2N-Ub conjugation and activity of the UBE2N-Ueva1A complex. Has no effect on UbcH5c activity. Inhibits NF-kappaB activation in diffuse large B-cell lymphoma (DLBCL) cells. Inhibits cell growth and induces apoptosis in DLBCL and neuroblastoma (NB) cell lines. Supresses NB cell xenograft tumor growth in vivo. Tocris Bioscience 4858
      Selective UBE2N inhibitor Tocris Bioscience 4858
      Ubiquitin/Ubl E2 Conjugating Enzymes Tocris Bioscience 4858

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

Density: 1.4±0.1 g/cm3
Boiling Point: 443.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 222.2±27.3 °C
Index of Refraction: 1.587
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.74
ACD/KOC (pH 5.5): 355.89
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.74
ACD/KOC (pH 7.4): 355.89
Polar Surface Area: 101 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 188.7±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-007  (Modified Grain method)
    Subcooled liquid VP: 8.32E-006 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):  77.18
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -7.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3699
   Biowin2 (Non-Linear Model)     :   0.0619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1798
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3223
 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):  0.00111 Pa (8.32E-006 mm Hg)
  Log Koa (Koawin est  ): 9.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0027 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.089 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.0887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3064 E-12 cm3/molecule-sec
      Half-Life =     4.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2940
      Log Koc:  3.468 

 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 = 1.103 (BCF = 12.68)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.863E+005  hours   (3.693E+004 days)
    Half-Life from Model Lake : 9.668E+006  hours   (4.028E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.0104          111          1000       
   Water     17.8            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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