ChemSpider 2D Image | Dehydrothio-p-toluidine | C14H12N2S

Dehydrothio-p-toluidine

  • Molecular FormulaC14H12N2S
  • Average mass240.324 Da
  • Monoisotopic mass240.072113 Da
  • ChemSpider ID6820

More details:






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

2-(4-Aminophenyl)-6-methylbenzothiazole
202-150-4 [EINECS]
4-(6-Methyl-1,3-benzothiazol-2-yl)anilin [German] [ACD/IUPAC Name]
4-(6-Methyl-1,3-benzothiazol-2-yl)aniline [ACD/IUPAC Name]
4-(6-Méthyl-1,3-benzothiazol-2-yl)aniline [French] [ACD/IUPAC Name]
4-(6-Methyl-2-benzothiazolyl)aniline
4-(6-Methyl-2-benzothiazolyl)benzenamine
4-(6-Methylbenzo[d]thiazol-2-yl)aniline [ACD/IUPAC Name]
4-(6-Methylbenzothiazol-2-yl)aniline [ACD/IUPAC Name]
More...

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

69UN466K3Z [DBID]
MFCD00005780 [DBID] [MDL number]
AIDS108391 [DBID]
AIDS-108391 [DBID]
BRN 0175967 [DBID]
CBDivE_010782 [DBID]
CCRIS 1394 [DBID]
CCRIS 4693 [DBID]
EU-0069699 [DBID]
NSC 15370 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.3±29.3 °C
Index of Refraction: 1.709
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.09
ACD/KOC (pH 5.5): 1795.05
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.77
ACD/KOC (pH 7.4): 1799.96
Polar Surface Area: 67 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 190.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-008  (Modified Grain method)
    MP  (exp database):  194.8 deg C
    BP  (exp database):  434 deg C
    Subcooled liquid VP: 1.22E-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):  24.22
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.624E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -9.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.899
      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)    :  -0.0615
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4815
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9889 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.65E+004
      Log Koc:  4.217 

 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 = 2.044 (BCF = 110.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.104E+007  hours   (3.377E+006 days)
    Half-Life from Model Lake : 8.841E+008  hours   (3.684E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000212        2.82         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.963           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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