ChemSpider 2D Image | 4-(Thiazol-2-yl)morpholine | C7H10N2OS

4-(Thiazol-2-yl)morpholine

  • Molecular FormulaC7H10N2OS
  • Average mass170.232 Da
  • Monoisotopic mass170.051376 Da
  • ChemSpider ID11441367

More details:






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

21429-06-1 [RN]
4-(1,3-Thiazol-2-yl)morpholin [German] [ACD/IUPAC Name]
4-(1,3-Thiazol-2-yl)morpholine [ACD/IUPAC Name]
4-(1,3-Thiazol-2-yl)morpholine [French] [ACD/IUPAC Name]
4-(Thiazol-2-yl)morpholine
Morpholine, 4-(2-thiazolyl)- [ACD/Index Name]
[21429-06-1] [RN]
2-morpholin-4-yl-1,3-thiazole
2-MORPHOLINOTHIAZOLE
3-Chloro-N,N-dimethylpyrazin-2-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 290.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.7±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 1.94
ACD/KOC (pH 5.5): 52.16
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.26
Polar Surface Area: 54 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 135.4±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00347  (Modified Grain method)
    Subcooled liquid VP: 0.011 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):  3005
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5837e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.586E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -7.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1139
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.1044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1669
 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):  1.47 Pa (0.011 mm Hg)
  Log Koa (Koawin est  ): 9.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  0.000488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-005 
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  0.0375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.0462 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.39
      Log Koc:  1.240 

 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 = 0.481 (BCF = 3.027)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+006  hours   (7.633E+004 days)
    Half-Life from Model Lake : 1.998E+007  hours   (8.327E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00451         1.43         1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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