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Search term: MF = 'C_{14}H_{15}BrN_{4}O_{2}'
ChemSpider 2D Image | 2-Bromo-4-{(E)-[(4,6-dimethyl-2-pyrimidinyl)hydrazono]methyl}-6-methoxyphenol | C14H15BrN4O2

2-Bromo-4-{(E)-[(4,6-dimethyl-2-pyrimidinyl)hydrazono]methyl}-6-methoxyphenol

  • Molecular FormulaC14H15BrN4O2
  • Average mass351.198 Da
  • Monoisotopic mass350.037842 Da
  • ChemSpider ID10865162

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Brom-4-{(E)-[(4,6-dimethyl-2-pyrimidinyl)hydrazono]methyl}-6-methoxyphenol [German] [ACD/IUPAC Name]
2-Bromo-4-{(E)-[(4,6-dimethyl-2-pyrimidinyl)hydrazono]methyl}-6-methoxyphenol [ACD/IUPAC Name]
2-Bromo-4-{(E)-[(4,6-diméthyl-2-pyrimidinyl)hydrazono]méthyl}-6-méthoxyphénol [French] [ACD/IUPAC Name]
2-Bromo-4-{(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazono]methyl}-6-methoxyphenol
Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy-, 2-(4,6-dimethyl-2-pyrimidinyl)hydrazone [ACD/Index Name]
(E)-2-bromo-4-((2-(4,6-dimethylpyrimidin-2-yl)hydrazono)methyl)-6-methoxyphenol
2-bromo-4-{(E)-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl}-6-methoxyphenol
347402-93-1 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 495.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 253.5±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 83.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 165.66
    ACD/KOC (pH 5.5): 1337.67
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 89.65
    ACD/KOC (pH 7.4): 723.89
    Polar Surface Area: 80 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 233.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.18E-007 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):  46.72
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.886 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -10.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8271
   Biowin2 (Non-Linear Model)     :   0.6581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1356  (months      )
   Biowin4 (Primary Survey Model) :   3.1673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1918
   Biowin6 (MITI Non-Linear Model):   0.0455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0185
 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):  1.57E-005 Pa (1.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.873 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5844 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.906 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3551
      Log Koc:  3.550 

 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 = 1.207 (BCF = 16.11)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.649E+008  hours   (1.937E+007 days)
    Half-Life from Model Lake : 5.072E+009  hours   (2.113E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000142        4.31         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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