ChemSpider 2D Image | MSNT | C11H12N4O4S

MSNT

  • Molecular FormulaC11H12N4O4S
  • Average mass296.302 Da
  • Monoisotopic mass296.057922 Da
  • ChemSpider ID625554

More details:

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

(2,4,6-Trimethylphenyl)-(3-nitro-1,2,4-triazol-1-yl) sulfone
1-(2-Mesitylenesulfonyl)-3-Nitro-1H-1,2,4-Triazole
1-(Mesitylsulfonyl)-3-nitro-1H-1,2,4-triazol [German] [ACD/IUPAC Name]
1-(Mesitylsulfonyl)-3-nitro-1H-1,2,4-triazole [ACD/IUPAC Name]
1-(Mésitylsulfonyl)-3-nitro-1H-1,2,4-triazole [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole, 3-nitro-1-[(2,4,6-trimethylphenyl)sulfonyl]- [ACD/Index Name]
74257-00-4 [RN]
MFCD00009754 [MDL number]
MSNT
(2,4,6-Trimethylphenyl) (3-nitro-1,2,4-triazol-1-yl) sulfone
More...

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

241784_SIAL [DBID]
63941_FLUKA [DBID]
CCRIS 4693 [DBID]
M1768_SIGMA [DBID]
ZINC00115199 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 533.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.4±32.9 °C
Index of Refraction: 1.668
Molar Refractivity: 73.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.39
ACD/KOC (pH 5.5): 290.62
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.39
ACD/KOC (pH 7.4): 290.62
Polar Surface Area: 119 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 196.0±7.0 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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-008  (Modified Grain method)
    Subcooled liquid VP: 6.57E-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):  100.6
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  182.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.154E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.1217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1502  (months      )
   Biowin4 (Primary Survey Model) :   3.1063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2079
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7796
 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):  8.76E-005 Pa (6.57E-007 mm Hg)
  Log Koa (Koawin est  ): 12.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0342 
       Octanol/air (Koa) model:  0.266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8374 E-12 cm3/molecule-sec
      Half-Life =     1.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9989
      Log Koc:  4.000 

 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 = 0.849 (BCF = 7.067)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.363E+008  hours   (1.818E+007 days)
    Half-Life from Model Lake : 4.759E+009  hours   (1.983E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       4.46e-005       32.8         1000       
   Water     22.9            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  0.0917          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

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