ChemSpider 2D Image | MNS | C9H7NO4

MNS

  • Molecular FormulaC9H7NO4
  • Average mass193.156 Da
  • Monoisotopic mass193.037506 Da
  • ChemSpider ID585303
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzodioxole, 5- (2-nitroethenyl)-
1,3-Benzodioxole, 5-[(E)-2-nitroethenyl]- [ACD/Index Name]
1485-00-3 [RN]
3,4-Methylenedioxy-β-nitrostyrene
3,4-Methylenedioxy-β-nitrostyrene
5-(2-NITRO-VINYL)-BENZO(1,3)DIOXOLE
5-[(E)-2-Nitrovinyl]-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-[(E)-2-Nitrovinyl]-1,3-benzodioxole [ACD/IUPAC Name]
5-[(E)-2-Nitrovinyl]-1,3-benzodioxole [French] [ACD/IUPAC Name]
MFCD00014575 [MDL number]
More...

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

AI3-02050 [DBID]
BRN 0192350 [DBID]
NSC 10120 [DBID]
NSC 105303 [DBID]
NSC 170724 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar L09139
      26-36/37 Alfa Aesar L09139
      H302-H315-H319-H335 Alfa Aesar L09139
      IRRITANT Alfa Aesar L09139
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L09139
      Warning Alfa Aesar L09139
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar L09139
    • Bio Activity:

      Enzymes Tocris Bioscience 2877
      Kinases Tocris Bioscience 2877
      Selective inhibitor of Src and Syk Tocris Bioscience 2877
      Selective inhibitor of Src and Syk tyrosine kinases. Displays antiaggregative activity via inhibition of GPIIb/IIIa activation (IC50 = 12.7 ?M for thrombin-induced platelet aggregation). Exhibits no e ffects on Ca2+-dependent enzymes, PKC or arachidonic acid metabolism. Tocris Bioscience 2877
      Selective inhibitor of Src and Syk tyrosine kinases. Displays antiaggregative activity via inhibition of GPIIb/IIIa activation (IC50 = 12.7 ?M for thrombin-induced platelet aggregation). Exhibits no effects on Ca2+-dependent enzymes, PKC or arachidonic acid metabolism. Tocris Bioscience 2877
      Selective inhibitor of Src and Syk tyrosine kinases. Displays antiaggregative activity via inhibition of GPIIb/IIIa activation (IC50 = 12.7 muM for thrombin-induced platelet aggregation). Exhibits no effects on Ca2+-dependent enzymes, PKC or arachidonic acid metabolism. Tocris Bioscience 2877
      Selective inhibitor of Src and Syk tyrosine kinases. Inhibits thrombin-induced platelet aggregation via inhibition of GPIIb/IIIa activation (IC50 = 12.7 muM). Exhibits no effects on Ca2+-dependent enzymes, PKC or arachidonic acid metabolism. Also inhibits inflammasome activation. Tocris Bioscience 2877
      Src Family Kinases Tocris Bioscience 2877
      Src Kinases Tocris Bioscience 2877
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 334.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 168.8±21.3 °C
Index of Refraction: 1.640
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.09
ACD/KOC (pH 5.5): 231.16
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.09
ACD/KOC (pH 7.4): 231.16
Polar Surface Area: 64 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 137.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0002  (Modified Grain method)
    Subcooled liquid VP: 0.00101 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):  371.6
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -6.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9194
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6561  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5847
   Biowin6 (MITI Non-Linear Model):   0.5619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6388
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 8.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.0858 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  32.6058 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.936 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.457 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.1
      Log Koc:  2.297 

 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 = 0.847 (BCF = 7.028)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+005  hours   (8392 days)
    Half-Life from Model Lake : 2.197E+006  hours   (9.156E+004 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       0.0355          8.01         1000       
   Water     23.5            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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