ChemSpider 2D Image | 2-Bromo-N-(4-methoxy-2,5-dimethylbenzyl)-4-methylaniline | C17H20BrNO

2-Bromo-N-(4-methoxy-2,5-dimethylbenzyl)-4-methylaniline

  • Molecular FormulaC17H20BrNO
  • Average mass334.251 Da
  • Monoisotopic mass333.072815 Da
  • ChemSpider ID692302

More details:

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

2-Brom-N-(4-methoxy-2,5-dimethylbenzyl)-4-methylanilin [German] [ACD/IUPAC Name]
2-Bromo-N-(4-methoxy-2,5-dimethylbenzyl)-4-methylaniline [ACD/IUPAC Name]
2-Bromo-N-(4-méthoxy-2,5-diméthylbenzyl)-4-méthylaniline [French] [ACD/IUPAC Name]
Benzenemethanamine, N-(2-bromo-4-methylphenyl)-4-methoxy-2,5-dimethyl- [ACD/Index Name]
(2-bromo-4-methylphenyl)(4-methoxy-2,5-dimethylbenzyl)amine
(2-Bromo-4-methyl-phenyl)-(4-methoxy-2,5-dimethyl-benzyl)-amine
2-bromo-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylaniline
353779-57-4 [RN]

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

AG-690/11822803 [DBID]
ZINC00292645 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 428.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.8±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 89.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3359.08
    ACD/KOC (pH 5.5): 11626.07
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3365.27
    ACD/KOC (pH 7.4): 11647.50
    Polar Surface Area: 21 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 258.6±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  0.1166
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.852E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5402
   Biowin2 (Non-Linear Model)     :   0.2070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9069  (months      )
   Biowin4 (Primary Survey Model) :   2.9751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0322
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9431
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.7534 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.180 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.362E+004
      Log Koc:  4.134 

 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 = 3.646 (BCF = 4424)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+005  hours   (4168 days)
    Half-Life from Model Lake : 1.092E+006  hours   (4.548E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.0171          2.36         1000       
   Water     4.05            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  45              1.3e+004     0          
     Persistence Time: 3.74e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement