ChemSpider 2D Image | 5-(4-morpholinyl)-2-thiophen-2-yl-4-oxazolecarbonitrile | C12H11N3O2S

5-(4-morpholinyl)-2-thiophen-2-yl-4-oxazolecarbonitrile

  • Molecular FormulaC12H11N3O2S
  • Average mass261.300 Da
  • Monoisotopic mass261.057190 Da
  • ChemSpider ID780218

More details:

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

4-Oxazolecarbonitrile, 5-(4-morpholinyl)-2-(2-thienyl)- [ACD/Index Name]
5-(4-Morpholinyl)-2-(2-thienyl)-1,3-oxazol-4-carbonitril [German] [ACD/IUPAC Name]
5-(4-Morpholinyl)-2-(2-thienyl)-1,3-oxazole-4-carbonitrile [ACD/IUPAC Name]
5-(4-Morpholinyl)-2-(2-thiényl)-1,3-oxazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-(4-morpholinyl)-2-thiophen-2-yl-4-oxazolecarbonitrile
5-(Morpholin-4-yl)-2-(2-thienyl)-1,3-oxazole-4-carbonitrile
5-(morpholin-4-yl)-2-(thiophen-2-yl)-1,3-oxazole-4-carbonitrile
5-morpholin-4-yl-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
5-Morpholin-4-yl-2-thiophen-2-yl-oxazole-4-carbonitrile
613650-23-0 [RN]

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

MLS000062466 [DBID]
SDCCGMLS-0025972.P002 [DBID]
SMR000073213 [DBID]
ZINC00468342 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 492.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 251.5±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 66.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.64
    ACD/KOC (pH 5.5): 87.69
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.64
    ACD/KOC (pH 7.4): 87.69
    Polar Surface Area: 91 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 71.6±5.0 dyne/cm
    Molar Volume: 184.4±5.0 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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  1189
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.725E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -10.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3775
   Biowin2 (Non-Linear Model)     :   0.1532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0266
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2624
 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):  0.000803 Pa (6.02E-006 mm Hg)
  Log Koa (Koawin est  ): 12.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00374 
       Octanol/air (Koa) model:  0.268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.1171 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.7
      Log Koc:  2.334 

 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 = 0.175 (BCF = 1.497)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.063E+009  hours   (1.276E+008 days)
    Half-Life from Model Lake : 3.341E+010  hours   (1.392E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.57e-006       2.67         1000       
   Water     38.9            900          1000       
   Soil      61              1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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