ChemSpider 2D Image | N-Benzyl-4,5-dimethyl-1,3-benzothiazol-2-amine | C16H16N2S

N-Benzyl-4,5-dimethyl-1,3-benzothiazol-2-amine

  • Molecular FormulaC16H16N2S
  • Average mass268.377 Da
  • Monoisotopic mass268.103424 Da
  • ChemSpider ID3083772

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

2-Benzothiazolamine, 4,5-dimethyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4,5-dimethyl-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-Benzyl-4,5-dimethyl-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-Benzyl-4,5-diméthyl-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
743452-37-1 [RN]
AC1MYM2Y
AC1Q2N67
AKOS005198618
CTK6C0636
F2146-0354
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03887639 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 436.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.8±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 84.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2953.25
    ACD/KOC (pH 5.5): 10409.43
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3153.61
    ACD/KOC (pH 7.4): 11115.65
    Polar Surface Area: 53 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 219.0±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-007  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  0.9053
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.721 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.982E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.5607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1592
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6424
 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):  0.000661 Pa (4.96E-006 mm Hg)
  Log Koa (Koawin est  ): 13.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00454 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.9185 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.575E+005
      Log Koc:  5.411 

 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 = 3.190 (BCF = 1548)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.365E+007  hours   (1.402E+006 days)
    Half-Life from Model Lake : 3.671E+008  hours   (1.53E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000205        1.74         1000       
   Water     7.9             900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 2.28e+003 hr

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