ChemSpider 2D Image | 2-(allylthio)-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one | C12H9N3OS2

2-(allylthio)-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

  • Molecular FormulaC12H9N3OS2
  • Average mass275.349 Da
  • Monoisotopic mass275.018707 Da
  • ChemSpider ID466214

More details:

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

2-(Allylsulfanyl)-5H-[1,3,4]thiadiazolo[2,3-b]chinazolin-5-on [German] [ACD/IUPAC Name]
2-(Allylsulfanyl)-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one [ACD/IUPAC Name]
2-(Allylsulfanyl)-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one [French] [ACD/IUPAC Name]
2-(allylthio)-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
2-Allylsulfanyl-1-thia-3,3a,9-triaza-cyclopenta[b]naphthalen-4-one
5H-1,3,4-Thiadiazolo[2,3-b]quinazolin-5-one, 2-(2-propen-1-ylthio)- [ACD/Index Name]
2-(prop-2-en-1-ylsulfanyl)-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
2-prop-2-enylthio-4-hydro-1,3,4-thiadiazolino[2,3-b]quinazolin-5-one

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

A2516/0106908 [DBID]
ChemDiv2_002447 [DBID]
EU-0052795 [DBID]
MLS000325391 [DBID]
SMR000163371 [DBID]
ZINC02190423 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 426.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 211.5±26.8 °C
Index of Refraction: 1.761
Molar Refractivity: 76.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.15
ACD/KOC (pH 5.5): 489.23
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.15
ACD/KOC (pH 7.4): 489.23
Polar Surface Area: 96 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 63.1±7.0 dyne/cm
Molar Volume: 185.9±7.0 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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 7.37E-007 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):  115.3
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -11.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6165
   Biowin2 (Non-Linear Model)     :   0.2888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0062
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2598
 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):  9.83E-005 Pa (7.37E-007 mm Hg)
  Log Koa (Koawin est  ): 14.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1041 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.910 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9422
      Log Koc:  3.974 

 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 = 1.256 (BCF = 18.03)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.003E+010  hours   (8.346E+008 days)
    Half-Life from Model Lake : 2.185E+011  hours   (9.105E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       9.98e-007       4.64         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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