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Search term: MF = 'C_{22}H_{19}BrN_{2}OS'
ChemSpider 2D Image | N-(5-Bromo-2-methoxybenzyl)-4-(6-methyl-1,3-benzothiazol-2-yl)aniline | C22H19BrN2OS

N-(5-Bromo-2-methoxybenzyl)-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

  • Molecular FormulaC22H19BrN2OS
  • Average mass439.368 Da
  • Monoisotopic mass438.040131 Da
  • ChemSpider ID3327671

More details:

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

Benzenemethanamine, 5-bromo-2-methoxy-N-[4-(6-methyl-2-benzothiazolyl)phenyl]- [ACD/Index Name]
N-(5-Brom-2-methoxybenzyl)-4-(6-methyl-1,3-benzothiazol-2-yl)anilin [German] [ACD/IUPAC Name]
N-(5-Bromo-2-methoxybenzyl)-4-(6-methyl-1,3-benzothiazol-2-yl)aniline [ACD/IUPAC Name]
N-(5-Bromo-2-méthoxybenzyl)-4-(6-méthyl-1,3-benzothiazol-2-yl)aniline [French] [ACD/IUPAC Name]
(5-bromo-2-methoxybenzyl)[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amine
(5-Bromo-2-methoxy-benzyl)-[4-(6-methyl-benzothiazol-2-yl)-phenyl]-amine
[(5-bromo-2-methoxyphenyl)methyl][4-(6-methylbenzothiazol-2-yl)phenyl]amine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.6±32.9 °C
Index of Refraction: 1.695
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.01
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22644.83
ACD/KOC (pH 5.5): 45576.50
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22668.68
ACD/KOC (pH 7.4): 45624.52
Polar Surface Area: 62 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 308.2±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  0.004993
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.823E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -11.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8243  (months      )
   Biowin4 (Primary Survey Model) :   2.9605  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3223
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6767
 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):  1.92E-007 Pa (1.44E-009 mm Hg)
  Log Koa (Koawin est  ): 18.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.6 
       Octanol/air (Koa) model:  3.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5860 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.133E+006
      Log Koc:  6.054 

 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 = 4.297 (BCF = 1.98e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.622E+010  hours   (1.093E+009 days)
    Half-Life from Model Lake : 2.861E+011  hours   (1.192E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.000106        4.17         1000       
   Water     1.6             1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 5.83e+003 hr

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