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Search term: MF = 'C_{13}H_{16}N_{2}S'
ChemSpider 2D Image | 5-Methyl-4-(4-propylphenyl)thiazol-2-amine | C13H16N2S

5-Methyl-4-(4-propylphenyl)thiazol-2-amine

  • Molecular FormulaC13H16N2S
  • Average mass232.344 Da
  • Monoisotopic mass232.103424 Da
  • ChemSpider ID736332

More details:

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

2-Thiazolamine, 5-methyl-4-(4-propylphenyl)- [ACD/Index Name]
438223-45-1 [RN]
5-Methyl-4-(4-propylphenyl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
5-Methyl-4-(4-propylphenyl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
5-Méthyl-4-(4-propylphényl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
5-Methyl-4-(4-propylphenyl)thiazol-2-amine
[438223-45-1] [RN]
5-methyl-4-(4-propylphenyl)-1,3-thiazole-2-ylamine
5-Methyl-4-(4-propyl-phenyl)-thiazol-2-ylamine
95%
More...

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

AK-968/41170756 [DBID]
MFCD03074710 [DBID]
ZINC00373505 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 380.6±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 184.0±22.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 403.73
    ACD/KOC (pH 5.5): 2374.07
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 519.41
    ACD/KOC (pH 7.4): 3054.30
    Polar Surface Area: 67 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 205.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-005 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):  3.056
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -8.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5125
   Biowin2 (Non-Linear Model)     :   0.2605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0683
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3706
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 12.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1278 E-12 cm3/molecule-sec
      Half-Life =     1.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8752
      Log Koc:  3.942 

 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 = 2.893 (BCF = 782.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.002E+006  hours   (1.668E+005 days)
    Half-Life from Model Lake : 4.366E+007  hours   (1.819E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00155         31.6         1000       
   Water     9.51            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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