ChemSpider 2D Image | 2-Bromo-4-methyl-6-{(E)-[4-(4-morpholinylsulfonyl)phenyl]diazenyl}phenol | C17H18BrN3O4S

2-Bromo-4-methyl-6-{(E)-[4-(4-morpholinylsulfonyl)phenyl]diazenyl}phenol

  • Molecular FormulaC17H18BrN3O4S
  • Average mass440.311 Da
  • Monoisotopic mass439.020142 Da
  • ChemSpider ID12552746

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Brom-4-methyl-6-{(E)-[4-(4-morpholinylsulfonyl)phenyl]diazenyl}phenol [German] [ACD/IUPAC Name]
2-Bromo-4-methyl-6-{(E)-[4-(4-morpholinylsulfonyl)phenyl]diazenyl}phenol [ACD/IUPAC Name]
2-Bromo-4-méthyl-6-{(E)-[4-(4-morpholinylsulfonyl)phényl]diazényl}phénol [French] [ACD/IUPAC Name]
Phenol, 2-bromo-4-methyl-6-[(E)-2-[4-(4-morpholinylsulfonyl)phenyl]diazenyl]- [ACD/Index Name]
(E)-2-bromo-4-methyl-6-((4-(morpholinosulfonyl)phenyl)diazenyl)phenol
2-BROMO-4-METHYL-6-[(E)-2-[4-(MORPHOLINE-4-SULFONYL)PHENYL]DIAZEN-1-YL]PHENOL
2-Bromo-4-methyl-6-[4-(morpholine-4-sulfonyl)-phenylazo]-phenol
2-bromo-4-methyl-6-{(E)-[4-(morpholin-4-ylsulfonyl)phenyl]diazenyl}phenol
2-bromo-4-methyl-6-{(E)-2-[4-(4-morpholinylsulfonyl)phenyl]diazenyl}phenol
2-bromo-4-methyl-6-{[4-(4-morpholinylsulfonyl)phenyl]diazenyl}phenol [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 597.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 315.3±32.9 °C
    Index of Refraction: 1.665
    Molar Refractivity: 102.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 666.51
    ACD/KOC (pH 5.5): 3581.79
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 104.74
    ACD/KOC (pH 7.4): 562.88
    Polar Surface Area: 100 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 276.6±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 2.27E-010 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):  0.3927
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -13.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0089
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7626  (months      )
   Biowin4 (Primary Survey Model) :   2.9676  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2415
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7649
 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):  3.03E-008 Pa (2.27E-010 mm Hg)
  Log Koa (Koawin est  ): 17.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.1 
       Octanol/air (Koa) model:  9.51E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5664 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5794
      Log Koc:  3.763 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.061E+011  hours   (2.942E+010 days)
    Half-Life from Model Lake : 7.703E+012  hours   (3.209E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       4.65e-005       3.4          1000       
   Water     7.8             1.44e+003    1000       
   Soil      85.5            2.88e+003    1000       
   Sediment  6.7             1.3e+004     0          
     Persistence Time: 3.06e+003 hr

    Click to predict properties on the Chemicalize site


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