ChemSpider 2D Image | N-(2-Ethylphenyl)-4-(4-isopropylphenyl)-1,3-thiazol-2-amine | C20H22N2S

N-(2-Ethylphenyl)-4-(4-isopropylphenyl)-1,3-thiazol-2-amine

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID3433627

More details:






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

2-Thiazolamine, N-(2-ethylphenyl)-4-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(2-Ethylphenyl)-4-(4-isopropylphenyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
N-(2-Ethylphenyl)-4-(4-isopropylphenyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
N-(2-Éthylphényl)-4-(4-isopropylphényl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
(2-Ethyl-phenyl)-[4-(4-isopropyl-phenyl)-thiazol-2-yl]-amine
733798-81-7 [RN]
N-(2-ethylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
N-(2-ethylphenyl)-4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-amine

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

ZINC04599504 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.42
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24889.88
ACD/KOC (pH 5.5): 48631.89
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25157.51
ACD/KOC (pH 7.4): 49154.80
Polar Surface Area: 53 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 286.4±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-009  (Modified Grain method)
    Subcooled liquid VP: 4.2E-007 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):  0.008639
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026114 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.831E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4696
   Biowin2 (Non-Linear Model)     :   0.0892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2019  (months      )
   Biowin4 (Primary Survey Model) :   3.1370  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3952
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7425
 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):  5.6E-005 Pa (4.2E-007 mm Hg)
  Log Koa (Koawin est  ): 15.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.9868 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.098E+005
      Log Koc:  5.785 

 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 = 4.742 (BCF = 5.52e+004)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.45E+006  hours   (2.688E+005 days)
    Half-Life from Model Lake : 7.037E+007  hours   (2.932E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.00121         1.35         1000       
   Water     1.3             1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 5.95e+003 hr




                    

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