ChemSpider 2D Image | 4-[2-(4-Morpholinyl)-1,3-thiazol-4-yl]aniline | C13H15N3OS

4-[2-(4-Morpholinyl)-1,3-thiazol-4-yl]aniline

  • Molecular FormulaC13H15N3OS
  • Average mass261.343 Da
  • Monoisotopic mass261.093567 Da
  • ChemSpider ID3057407

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

[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]amine
4-[2-(4-Morpholinyl)-1,3-thiazol-4-yl]anilin [German] [ACD/IUPAC Name]
4-[2-(4-Morpholinyl)-1,3-thiazol-4-yl]aniline [ACD/IUPAC Name]
4-[2-(4-Morpholinyl)-1,3-thiazol-4-yl]aniline [French] [ACD/IUPAC Name]
4-[2-(morpholin-4-yl)-1,3-thiazol-4-yl]aniline
883545-59-3 [RN]
Benzenamine, 4-[2-(4-morpholinyl)-4-thiazolyl]- [ACD/Index Name]
[883545-59-3] [RN]
4-(2-morpholin-4-yl-1,3-thiazol-4-yl)aniline
4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11719429 [DBID]
MFCD06660602 [DBID]
ZINC03885544 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 466.6±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: 236.0±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 73.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.31
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 4.13
    ACD/KOC (pH 5.5): 83.49
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 6.70
    ACD/KOC (pH 7.4): 135.55
    Polar Surface Area: 80 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 203.0±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-008  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  189.4
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6090.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1632
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2232  (months      )
   Biowin4 (Primary Survey Model) :   3.0646  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1864
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7310
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 14.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7061 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1064
      Log Koc:  3.027 

 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 = 1.133 (BCF = 13.59)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.376E+010  hours   (3.49E+009 days)
    Half-Life from Model Lake : 9.137E+011  hours   (3.807E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       9.77e-008       1.65         1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


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