ChemSpider 2D Image | 2,6-Dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol | C16H13Br2N3O3

2,6-Dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol

  • Molecular FormulaC16H13Br2N3O3
  • Average mass455.101 Da
  • Monoisotopic mass452.932343 Da
  • ChemSpider ID3664

More details:

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

2,6-Dibrom-4-[(6,7-dimethoxy-4-chinazolinyl)amino]phenol [German] [ACD/IUPAC Name]
2,6-Dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]phenol [ACD/IUPAC Name]
2,6-Dibromo-4-[(6,7-diméthoxy-4-quinazolinyl)amino]phénol [French] [ACD/IUPAC Name]
2,6-dibromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
211555-05-4 [RN]
Phenol, 2,6-dibromo-4-[(6,7-dimethoxy-4-quinazolinyl)amino]- [ACD/Index Name]
[211555-05-4] [RN]
2,6-dibromo-4-((6,7-dimethoxyquinazolin-4-yl)amino)phenol
2,6-Dibromo-4-(6,7-dimethoxy-quinazolin-4-ylamino)-phenol
4-(3',5'-Dibromo-4-hydroxyphenyl)amino-6,7-dimethoxyquinazoline
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      JAK MedChem Express HY-11067
      JAK/STAT Signaling MedChem Express HY-11067
      JAK/STAT Signaling; MedChem Express HY-11067
      WHI-P97 is a rationally designed potent inhibitor of JAK-3. MedChem Express
      WHI-P97 is a rationally designed potent inhibitor of JAK-3.; IC50 value:; Target: JAK3; Treatment of mast cells with WHI-P97 inhibited the translocation of 5-lipoxygenase (5-LO) from the nucleoplasm to the nuclear membrane and consequently 5-LO-dependent leukotriene (LT) synthesis after IgE receptor/FcepsilonRI crosslinking by >90% at low micromolar concentrations. MedChem Express HY-11067
      WHI-P97 is a rationally designed potent inhibitor of JAK-3.;IC50 value:;Target: JAK3;Treatment of mast cells with WHI-P97 inhibited the translocation of 5-lipoxygenase (5-LO) from the nucleoplasm to the nuclear membrane and consequently 5-LO-dependent leukotriene (LT) synthesis after IgE receptor/FcepsilonRI crosslinking by >90% at low micromolar concentrations. WHI-P97 did not directly inhibit the enzymatic activity of 5-LO, but prevented its translocation to the nuclear membrane without affecting the requisite calcium signal. WHI-P97 was very well tolerated in mice, with no signs of toxicity at dose levels ranging from 5 microg/kg to 50 mg/kg, and LD(10) was not reached at a 50 mg/kg dose level when administered as a single i. p. or i.v. bolus dose. MedChem Express HY-11067

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

Density: 1.8±0.1 g/cm3
Boiling Point: 470.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 238.6±28.7 °C
Index of Refraction: 1.716
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 841.63
ACD/KOC (pH 5.5): 3477.09
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 257.39
ACD/KOC (pH 7.4): 1063.37
Polar Surface Area: 77 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 254.8±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.39E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-009 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):  0.5127
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036811 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -15.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4561
   Biowin2 (Non-Linear Model)     :   0.0352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7266  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9697  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0307
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3587
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 19.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  1.96E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.7808 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5310
      Log Koc:  3.725 

 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 = 1.994 (BCF = 98.53)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.891E+014  hours   (1.621E+013 days)
    Half-Life from Model Lake : 4.245E+015  hours   (1.769E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       5.97e-009       1.06         1000       
   Water     4.03            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.82            3.89e+004    0          
     Persistence Time: 8.13e+003 hr

Click to predict properties on the Chemicalize site


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