ChemSpider 2D Image | Tifatol | C12H14N2S

Tifatol

  • Molecular FormulaC12H14N2S
  • Average mass218.318 Da
  • Monoisotopic mass218.087769 Da
  • ChemSpider ID39837
  • Double-bond stereo - Double-bond stereo


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Featured data source



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

(2Z)-N-(2,4-Dimethylphenyl)-3-methyl-1,3-thiazol-2(3H)-imin [German] [ACD/IUPAC Name]
(2Z)-N-(2,4-Dimethylphenyl)-3-methyl-1,3-thiazol-2(3H)-imine [ACD/IUPAC Name]
(2Z)-N-(2,4-Diméthylphényl)-3-méthyl-1,3-thiazol-2(3H)-imine [French] [ACD/IUPAC Name]
2-(2',4'-Dimethylphenylimino)-3-methylthiazoline
2,4-Dimethyl-N-[(2Z)-3-methyl-1,3-thiazol-2(3H)-yliden]anilin
2,4-Dimethyl-N-[(2Z)-3-methyl-1,3-thiazol-2(3H)-ylidene]aniline
2,4-Diméthyl-N-[(2Z)-3-méthyl-1,3-thiazol-2(3H)-ylidène]aniline
262-890-9 [EINECS]
61676-87-7 [RN]
Benzenamine, 2,4-dimethyl-N-[(2Z)-3-methyl-2(3H)-thiazolylidene]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1213211 [DBID]
CGA 50439 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 354.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 167.9±30.7 °C
Index of Refraction: 1.599
Molar Refractivity: 67.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.11
ACD/KOC (pH 5.5): 1046.19
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.14
ACD/KOC (pH 7.4): 1046.46
Polar Surface Area: 41 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 196.1±7.0 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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000361  (Modified Grain method)
    MP  (exp database):  44 deg C
    VP  (exp database):  1.80E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 2.77E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2496
       log Kow used: 2.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  150 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994) @ pH 9

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2991.7 mg/L
    Wat Sol (Exper. database match) =  150.00
       Exper. Ref:  TOMLIN,C (1994) @ pH 9

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.45E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.155E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -5.851  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.7432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5670  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1830
   Biowin6 (MITI Non-Linear Model):   0.0615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4204
 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):  0.00369 Pa (2.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000812 
       Octanol/air (Koa) model:  5.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0285 
       Mackay model           :  0.061 
       Octanol/air (Koa) model:  0.0047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.6542 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.091 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.149E+004
      Log Koc:  4.060 

 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 = 1.244 (BCF = 17.55)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.508E+004  hours   (1045 days)
    Half-Life from Model Lake : 2.737E+005  hours   (1.14E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       0.0776          2.15         1000       
   Water     20.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.181           8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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