ChemSpider 2D Image | 5-(2,6-Dimethyl-4-morpholinyl)-1,3,4-thiadiazol-2-amine | C8H14N4OS

5-(2,6-Dimethyl-4-morpholinyl)-1,3,4-thiadiazol-2-amine

  • Molecular FormulaC8H14N4OS
  • Average mass214.288 Da
  • Monoisotopic mass214.088837 Da
  • ChemSpider ID2919919

More details:






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

1,3,4-Thiadiazol-2-amine, 5-(2,6-dimethyl-4-morpholinyl)- [ACD/Index Name]
5-(2,6-Dimethyl-4-morpholinyl)-1,3,4-thiadiazol-2-amin [German] [ACD/IUPAC Name]
5-(2,6-Dimethyl-4-morpholinyl)-1,3,4-thiadiazol-2-amine [ACD/IUPAC Name]
5-(2,6-Diméthyl-4-morpholinyl)-1,3,4-thiadiazol-2-amine [French] [ACD/IUPAC Name]
5-(2,6-dimethylmorpholin-4-yl)-1,3,4-thiadiazol-2-amine
1932417-09-8 [RN]
2-Amino-5-(2,6-dimethylmorpholin-4-yl)-1,3,4-thiadiazole
4-(5-Amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine
5-(2,6-Dimethylmorpholin-4-yl)-1,3,4-thiadiazol-2-amine, 4-(5-Amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine
5-(2,6-Dimethylmorpholin-4-yl)-1,3,4-thiadiazol-2-amine; 4-(5-Amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylmorpholine
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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: 368.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.6±30.7 °C
Index of Refraction: 1.572
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -1.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.24
Polar Surface Area: 93 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 170.9±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-006  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  7625
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.836e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -11.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.163
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1408
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3272  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1013
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0941
 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):  0.00533 Pa (4E-005 mm Hg)
  Log Koa (Koawin est  ): 12.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000563 
       Octanol/air (Koa) model:  0.357 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5143 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.086E+009  hours   (3.369E+008 days)
    Half-Life from Model Lake : 8.821E+010  hours   (3.675E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.44e-006       4.98         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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