ChemSpider 2D Image | BRL-50481 | C9H12N2O4S

BRL-50481

  • Molecular FormulaC9H12N2O4S
  • Average mass244.268 Da
  • Monoisotopic mass244.051773 Da
  • ChemSpider ID2194720

More details:






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

433695-36-4 [RN]
Benzenesulfonamide, N,N,2-trimethyl-5-nitro- [ACD/Index Name]
BRL-50481 [Wiki]
N,N,2-Trimethyl-5-nitrobenzenesulfonamide [ACD/IUPAC Name]
N,N,2-Triméthyl-5-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
N,N,2-Trimethyl-5-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
2,N,N-Trimethyl-5-nitro-benzenesulfonamide
3-(N,N-Dimethylsulfonamido)-4-methylnitrobenzene, 5-nitro-2-N,N-trimethylbenzenesulfonamide
5-Nitro-2,N,N-trimethylbenzenesulfonamide
5-Nitro-2-N,N-trimethylbenzenesulfonamide
More...

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

03G869PR3P [DBID]
B0936_SIGMA [DBID]
BRL 50481 [DBID]
EU-0100234 [DBID]
UNII:03G869PR3P [DBID]
UNII-03G869PR3P [DBID]
ZINC04844756 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of GlaxoSmithKline Tocris Bioscience 2237
    • Bio Activity:

      Enzymes Tocris Bioscience 2237
      Phosphodiesterases Tocris Bioscience 2237
      Selective PDE7 inhibitor Tocris Bioscience 2237
      Selective, substrate-competitive inhibitor of phosphodiesterase (PDE) 7 (Ki = 180 nM). Displays > 200-fold selectivity over PDE1B, PDE1C, PDE2, PDE3, PDE4A4 and PDE5. Tocris Bioscience 2237

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

Density: 1.3±0.1 g/cm3
Boiling Point: 391.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 190.4±30.7 °C
Index of Refraction: 1.562
Molar Refractivity: 59.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.62
ACD/KOC (pH 5.5): 225.63
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.62
ACD/KOC (pH 7.4): 225.63
Polar Surface Area: 92 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 183.1±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-006  (Modified Grain method)
    Subcooled liquid VP: 4.29E-005 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):  644.8
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.431E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -6.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.851
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1352
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1952
 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):  0.00572 Pa (4.29E-005 mm Hg)
  Log Koa (Koawin est  ): 7.851
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000524 
       Octanol/air (Koa) model:  1.74E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0186 
       Mackay model           :  0.0403 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8016 E-12 cm3/molecule-sec
      Half-Life =     3.818 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.7
      Log Koc:  2.706 

 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 = 0.388 (BCF = 2.441)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+005  hours   (4303 days)
    Half-Life from Model Lake : 1.127E+006  hours   (4.695E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.104           91.6         1000       
   Water     34.9            900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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