ChemSpider 2D Image | 4-(1,3-Benzothiazol-2-ylmethyl)aniline | C14H12N2S

4-(1,3-Benzothiazol-2-ylmethyl)aniline

  • Molecular FormulaC14H12N2S
  • Average mass240.324 Da
  • Monoisotopic mass240.072113 Da
  • ChemSpider ID2916373

More details:

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

37859-28-2 [RN]
4-(1,3-Benzothiazol-2-ylmethyl)anilin [German] [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-ylmethyl)aniline [ACD/IUPAC Name]
4-(1,3-Benzothiazol-2-ylméthyl)aniline [French] [ACD/IUPAC Name]
4-[(1,3-benzothiazol-2-yl)methyl]aniline
Benzenamine, 4-(2-benzothiazolylmethyl)- [ACD/Index Name]
[37859-28-2] [RN]
[4-(1,3-benzothiazol-2-ylmethyl)phenyl]amine
4-​(1,​3-​benzothiazol-​2-​ylmethyl)​aniline
4-(benzo[d]thiazol-2-ylmethyl)aniline
More...

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

ZINC03887867 [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: 439.9±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.8±24.0 °C
    Index of Refraction: 1.719
    Molar Refractivity: 74.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 136.72
    ACD/KOC (pH 5.5): 1149.74
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.90
    ACD/KOC (pH 7.4): 1243.79
    Polar Surface Area: 67 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 187.9±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-007  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  27.05
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.116 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4541
   Biowin2 (Non-Linear Model)     :   0.1501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1505
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3270
 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):  0.000753 Pa (5.65E-006 mm Hg)
  Log Koa (Koawin est  ): 12.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00398 
       Octanol/air (Koa) model:  1.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4754 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.84E+004
      Log Koc:  4.265 

 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 = 2.000 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.692E+007  hours   (3.205E+006 days)
    Half-Life from Model Lake : 8.391E+008  hours   (3.496E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.000103        1.72         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.861           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement