ChemSpider 2D Image | 4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline | C16H16N2OS

4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline

  • Molecular FormulaC16H16N2OS
  • Average mass284.376 Da
  • Monoisotopic mass284.098328 Da
  • ChemSpider ID9304937

More details:

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

10205-71-7 [RN]
4-(6-Methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline [ACD/IUPAC Name]
4-(6-Méthoxy-1,3-benzothiazol-2-yl)-N,N-diméthylaniline [French] [ACD/IUPAC Name]
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
Benzenamine, 4-(6-methoxy-2-benzothiazolyl)-N,N-dimethyl- [ACD/Index Name]
[10205-71-7] [RN]
[4-(6-Methoxy-benzothiazol-2-yl)-phenyl]-dimethyl-amine
4-(6-methoxybenzo[d]thiazol2-yl)-N,N-dimethylaniline
4-(6-methoxybenzo[d]thiazol-2-yl)-N,N-dimethylbenzenamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 447.9±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.7±30.4 °C
    Index of Refraction: 1.659
    Molar Refractivity: 86.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 538.40
    ACD/KOC (pH 5.5): 3134.10
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 540.20
    ACD/KOC (pH 7.4): 3144.54
    Polar Surface Area: 54 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 233.5±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  3.982
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4747 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5388
   Biowin2 (Non-Linear Model)     :   0.2681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0353
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9675
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  3.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.4454 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.248E+004
      Log Koc:  4.096 

 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 = 2.527 (BCF = 336.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.657E+007  hours   (1.524E+006 days)
    Half-Life from Model Lake : 3.989E+008  hours   (1.662E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000289        1.13         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.93            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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