ChemSpider 2D Image | 4-BROMO-2-METHOXY-6-((5-METHYL-ISOXAZOL-3-YLAMINO)-METHYL)-PHENOL | C12H13BrN2O3

4-BROMO-2-METHOXY-6-((5-METHYL-ISOXAZOL-3-YLAMINO)-METHYL)-PHENOL

  • Molecular FormulaC12H13BrN2O3
  • Average mass313.147 Da
  • Monoisotopic mass312.010956 Da
  • ChemSpider ID628985

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

4-Brom-2-methoxy-6-{[(5-methyl-1,2-oxazol-3-yl)amino]methyl}phenol [German] [ACD/IUPAC Name]
4-BROMO-2-METHOXY-6-((5-METHYL-ISOXAZOL-3-YLAMINO)-METHYL)-PHENOL
4-Bromo-2-methoxy-6-{[(5-methyl-1,2-oxazol-3-yl)amino]methyl}phenol [ACD/IUPAC Name]
4-Bromo-2-méthoxy-6-{[(5-méthyl-1,2-oxazol-3-yl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
MFCD01784566 [MDL number]
Phenol, 4-bromo-2-methoxy-6-[[(5-methyl-3-isoxazolyl)amino]methyl]- [ACD/Index Name]
328287-40-7 [RN]
4-BROMO-2-METHOXY-6-(((5-METHYL-3-ISOXAZOLYL)AMINO)METHYL)BENZENOL
4-bromo-2-methoxy-6-{[(5-methyl-3-isoxazolyl)amino]methyl}benzenol
4-bromo-6-methoxy-2-{[(5-methylisoxazol-3-yl)amino]methyl}phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TimTec1_000833 [DBID]
ZINC00122126 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 458.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.6±3.0 kJ/mol
    Flash Point: 231.0±27.3 °C
    Index of Refraction: 1.635
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 62.03
    ACD/KOC (pH 5.5): 667.91
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 60.56
    ACD/KOC (pH 7.4): 652.10
    Polar Surface Area: 68 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 200.5±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-007  (Modified Grain method)
    Subcooled liquid VP: 3.21E-006 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):  188.1
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5968.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.804E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -12.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.436
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5568
   Biowin2 (Non-Linear Model)     :   0.2160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1596  (months      )
   Biowin4 (Primary Survey Model) :   3.1823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0599
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0720
 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):  0.000428 Pa (3.21E-006 mm Hg)
  Log Koa (Koawin est  ): 14.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00701 
       Octanol/air (Koa) model:  67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7918 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4468
      Log Koc:  3.650 

 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 = 0.867 (BCF = 7.357)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+011  hours   (4.492E+009 days)
    Half-Life from Model Lake : 1.176E+012  hours   (4.901E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       8.97e-008       1.22         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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