ChemSpider 2D Image | 3,7-Dimethyl-5-oxo-5H-thiazolo[3,2-a]pyridine-8-carbonitrile | C10H8N2OS

3,7-Dimethyl-5-oxo-5H-thiazolo[3,2-a]pyridine-8-carbonitrile

  • Molecular FormulaC10H8N2OS
  • Average mass204.248 Da
  • Monoisotopic mass204.035736 Da
  • ChemSpider ID5474234

More details:

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

3,7-Dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridin-8-carbonitril [German] [ACD/IUPAC Name]
3,7-Dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile [ACD/IUPAC Name]
3,7-Diméthyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile [French] [ACD/IUPAC Name]
3,7-Dimethyl-5-oxo-5H-thiazolo[3,2-a]pyridine-8-carbonitrile
5H-Thiazolo[3,2-a]pyridine-8-carbonitrile, 3,7-dimethyl-5-oxo- [ACD/Index Name]
863763-95-5 [RN]
3,?7-?dimethyl-?5-?oxo-5H-?Thiazolo[3,?2-?a]?pyridine-?8-?carbonitrile
3,7-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
MFCD07339281 [MDL number]

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

ZINC04218226 [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: 353.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.5±27.9 °C
Index of Refraction: 1.669
Molar Refractivity: 55.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 135.49
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.68
ACD/KOC (pH 7.4): 135.49
Polar Surface Area: 69 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 147.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  2984
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8957e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.997E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -6.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1675
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3160
   Biowin6 (MITI Non-Linear Model):   0.1039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0380
 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):  0.00287 Pa (2.15E-005 mm Hg)
  Log Koa (Koawin est  ): 7.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0364 
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.6880 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.400750 E-17 cm3/molecule-sec
      Half-Life =     0.818 Days (at 7E11 mol/cm3)
      Half-Life =     19.635 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.2
      Log Koc:  2.159 

 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 = 0.093 (BCF = 1.239)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+005  hours   (7852 days)
    Half-Life from Model Lake : 2.056E+006  hours   (8.567E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0476          3.1          1000       
   Water     41.9            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 929 hr

Click to predict properties on the Chemicalize site


Advertisement