ChemSpider 2D Image | (4-Ethyl-4,5-dihydro-thiazol-2-yl)-(4-ethyl-phenyl)-amine | C13H18N2S

(4-Ethyl-4,5-dihydro-thiazol-2-yl)-(4-ethyl-phenyl)-amine

  • Molecular FormulaC13H18N2S
  • Average mass234.360 Da
  • Monoisotopic mass234.119064 Da
  • ChemSpider ID2633752

More details:

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

(4-Ethyl-4,5-dihydro-thiazol-2-yl)-(4-ethyl-phenyl)-amine
2-Thiazolamine, 4-ethyl-N-(4-ethylphenyl)-4,5-dihydro- [ACD/Index Name]
4-Ethyl-N-(4-ethylphenyl)-4,5-dihydro-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-Ethyl-N-(4-ethylphenyl)-4,5-dihydro-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-Éthyl-N-(4-éthylphényl)-4,5-dihydro-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
(4-ethyl(1,3-thiazolin-2-yl))(4-ethylphenyl)amine
380349-33-7 [RN]
MFCD03150323 [MDL number]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 348.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.6±25.9 °C
Index of Refraction: 1.601
Molar Refractivity: 70.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 11.20
ACD/KOC (pH 5.5): 84.08
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 171.04
ACD/KOC (pH 7.4): 1284.39
Polar Surface Area: 50 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 40.0±7.0 dyne/cm
Molar Volume: 207.1±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000173 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):  1.973
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4569
   Biowin2 (Non-Linear Model)     :   0.1612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4715  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1590
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 11.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7016 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7528
      Log Koc:  3.877 

 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 = 3.055 (BCF = 1135)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.684E+005  hours   (1.118E+004 days)
    Half-Life from Model Lake : 2.928E+006  hours   (1.22E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0182          4.03         1000       
   Water     9.23            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  16.2            8.1e+003     0          
     Persistence Time: 2e+003 hr

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