ChemSpider 2D Image | MFCD00853265 | C13H11BrN2O3S

MFCD00853265

  • Molecular FormulaC13H11BrN2O3S
  • Average mass355.207 Da
  • Monoisotopic mass353.967377 Da
  • ChemSpider ID11041119

  • Double-bond stereo - Double-bond stereo

More details:

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

326886-05-9 [RN]
Benzenesulfonic acid, 2-[(1E)-(5-bromo-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD00853265
N'-[(E)-(5-Brom-2-hydroxyphenyl)methylen]benzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]benzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-hydroxyphényl)méthylène]benzènesulfonohydrazide [French] [ACD/IUPAC Name]
(e)-n-(5-bromo-2-hydroxybenzylidene)benzenesulfonohydrazide
(E)-N'-(5-bromo-2-hydroxybenzylidene)benzenesulfonohydrazide
(E/Z)-N'-(5-bromo-2-hydroxybenzylidene)benzenesulfonohydrazide
[(1E)-2-(5-bromo-2-hydroxyphenyl)-1-azavinyl](phenylsulfonyl)amine
More...

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

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Activator of early cardiac genes (including Nkx2.5) in pluripotent stem cells. Induces phenotypic differentiation in human mobilized peripheral blood mononuclear cells. Enhances myocardial regenerativ e repair by stem cells in a rat myocardial cryoinjury model. Tocris Bioscience 4923
      Activator of early cardiac genes (including Nkx2.5) in pluripotent stem cells. Induces phenotypic differentiation in human mobilized peripheral blood mononuclear cells. Enhances myocardial regenerative repair by stem cells in a rat myocardial cryoinjury model. Tocris Bioscience 4923
      Activator of early cardiac genes in pluripotent stem cells; induces differentiation in M-PBMCs Tocris Bioscience 4923
      Cardiomyocyte Stem Cells Tocris Bioscience 4923
      Cell Biology Tocris Bioscience 4923
      Stem Cell Differentiation Tocris Bioscience 4923
      Stem Cells Tocris Bioscience 4923

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

Density: 1.6±0.1 g/cm3
Boiling Point: 503.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 258.5±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 81.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.83
ACD/KOC (pH 5.5): 2366.42
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 262.52
ACD/KOC (pH 7.4): 1707.48
Polar Surface Area: 87 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 224.5±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-010  (Modified Grain method)
    Subcooled liquid VP: 2.58E-008 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):  85.04
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -9.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7120
   Biowin2 (Non-Linear Model)     :   0.2679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2263  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0576
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4046
 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):  3.44E-006 Pa (2.58E-008 mm Hg)
  Log Koa (Koawin est  ): 12.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9916 E-12 cm3/molecule-sec
      Half-Life =     0.764 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.866E+004
      Log Koc:  4.768 

 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 = 1.474 (BCF = 29.77)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.919E+008  hours   (1.216E+007 days)
    Half-Life from Model Lake : 3.185E+009  hours   (1.327E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00136         18.3         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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