ChemSpider 2D Image | N-(4-Methylphenyl)-4-phenyl-1,3-thiazol-2-amine | C16H14N2S

N-(4-Methylphenyl)-4-phenyl-1,3-thiazol-2-amine

  • Molecular FormulaC16H14N2S
  • Average mass266.361 Da
  • Monoisotopic mass266.087769 Da
  • ChemSpider ID540747

More details:

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

2-Thiazolamine, N-(4-methylphenyl)-4-phenyl- [ACD/Index Name]
N-(4-Methylphenyl)-4-phenyl-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-4-phenyl-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-(4-Méthylphényl)-4-phényl-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
(4-methylphenyl)(4-phenyl(1,3-thiazol-2-yl))amine
(4-Phenyl-thiazol-2-yl)-p-tolyl-amine
16098-04-7 [RN]
4-phenyl-N-(p-tolyl)thiazol-2-amine
AC1LDNMV
AGN-PC-0JTYC4
More...

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

A1297/0058958 [DBID]
AG-690/11629167 [DBID]
BAS 00749530 [DBID]
BIM-0020937.P001 [DBID]
CBDivE_011960 [DBID]
CBMicro_020808 [DBID]
ZINC00034698 [DBID]
ZINC06962148 [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: 437.6±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.5±29.6 °C
Index of Refraction: 1.664
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1508.49
ACD/KOC (pH 5.5): 6539.53
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1523.67
ACD/KOC (pH 7.4): 6605.35
Polar Surface Area: 53 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 219.7±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-007  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  0.5143
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5697
   Biowin2 (Non-Linear Model)     :   0.4245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1143
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5496
 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):  0.000524 Pa (3.93E-006 mm Hg)
  Log Koa (Koawin est  ): 13.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00573 
       Octanol/air (Koa) model:  21.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.171 
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.1632 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.26E+004
      Log Koc:  4.797 

 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 = 3.422 (BCF = 2639)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.51E+007  hours   (6.29E+005 days)
    Half-Life from Model Lake : 1.647E+008  hours   (6.862E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.000418        1.37         1000       
   Water     6.3             900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  30              8.1e+003     0          
     Persistence Time: 2.56e+003 hr

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