ChemSpider 2D Image | NS-398 | C13H18N2O5S

NS-398

  • Molecular FormulaC13H18N2O5S
  • Average mass314.357 Da
  • Monoisotopic mass314.093628 Da
  • ChemSpider ID4393

More details:

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

123653-11-2 [RN]
Methanesulfonamide, N-[2-(cyclohexyloxy)-4-nitrophenyl]- [ACD/Index Name]
MFCD00882995
N-(2-Cyclohexyloxy-4-nitro-phenyl)-; methanesulfonamide
N-[2-(Cyclohexyloxy)-4-nitrophenyl]methanesulfonamide [ACD/IUPAC Name]
N-[2-(Cyclohexyloxy)-4-nitrophényl]méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(Cyclohexyloxy)-4-nitrophenyl]methansulfonamid [German] [ACD/IUPAC Name]
[123653-11-2] [RN]
2-Quinazolin-2-yl-ethylamine
C080955
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NS 398 [DBID]
NS-398 [DBID] [Wiki]
Bio2_000472 [DBID]
Bio2_000952 [DBID]
KBio2_000604 [DBID]
KBio2_003172 [DBID]
KBio2_005740 [DBID]
KBio3_001067 [DBID]
KBio3_001068 [DBID]
KBioGR_000604 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A <element>C</element>-nitro compound that is <element>N</element>-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. ChEBI CHEBI:73458
      A C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73458, CHEBI:73458

    • Bio Activity:

      Cyclooxygenase Tocris Bioscience 942
      Cyclooxygenase-2 (COX-2) inhibitor Tocris Bioscience 0942, 942
      Enzymes Tocris Bioscience 942
      Oxygenases/Oxidases Tocris Bioscience 942
      Selective cyclooxygenase-2 inhibitor (IC50 values are 3.8 and > 100 ?M for COX-2 and COX-1 respectively). Induces apoptosis in colorectal tumor cells and elevates COX-2 protein expression in vitro. Or ally active and non-ulcerogenic analgesic and anti-inflammatory in vivo. Tocris Bioscience 0942
      Selective cyclooxygenase-2 inhibitor (IC50 values are 3.8 and > 100 ?M for COX-2 and COX-1 respectively). Induces apoptosis in colorectal tumor cells and elevates COX-2 protein expression in vitro. Orally active and non-ulcerogenic analgesic and anti-inflammatory in vivo. Tocris Bioscience 942
      Selective cyclooxygenase-2 inhibitor (IC50 values are 3.8 and > 100 muM for COX-2 and COX-1 respectively). Induces apoptosis in colorectal tumor cells and elevates COX-2 protein expression in vitro. Orally active and non-ulcerogenic analgesic and anti-inflammatory in vivo. Tocris Bioscience 942

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 77.11
ACD/KOC (pH 5.5): 750.91
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 7.76
ACD/KOC (pH 7.4): 75.60
Polar Surface Area: 110 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 228.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  5.604
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -7.694  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4248
   Biowin2 (Non-Linear Model)     :   0.1525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0793
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1264
 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):  8.96E-005 Pa (6.72E-007 mm Hg)
  Log Koa (Koawin est  ): 11.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  0.0278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6414 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  810.2
      Log Koc:  2.909 

 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 = 1.884 (BCF = 76.64)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.097E+006  hours   (8.738E+004 days)
    Half-Life from Model Lake : 2.288E+007  hours   (9.532E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00944         8.38         1000       
   Water     12              900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.627           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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