ChemSpider 2D Image | C16 (PKR inhibitor) | C13H8N4OS

C16 (PKR inhibitor)

  • Molecular FormulaC13H8N4OS
  • Average mass268.294 Da
  • Monoisotopic mass268.041870 Da
  • ChemSpider ID4990932
  • Double-bond stereo - Double-bond stereo

More details:

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

(8Z)-8-(1H-Imidazol-5-ylmethylen)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-on [German] [ACD/IUPAC Name]
(8Z)-8-(1H-Imidazol-5-ylmethylene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one [ACD/IUPAC Name]
(8Z)-8-(1H-Imidazol-5-ylméthylène)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one [French] [ACD/IUPAC Name]
7H-Thiazolo[5,4-e]indol-7-one, 6,8-dihydro-8-(1H-imidazol-5-ylmethylene)-, (8Z)- [ACD/Index Name]
C16 (PKR inhibitor) [Wiki]

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

ASN 11124542 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 674.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.1±3.0 kJ/mol
Flash Point: 361.8±31.5 °C
Index of Refraction: 1.851
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 63.32
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.30
Polar Surface Area: 99 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 97.9±3.0 dyne/cm
Molar Volume: 167.2±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-012  (Modified Grain method)
    Subcooled liquid VP: 3.33E-010 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):  1398
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  804.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.195E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -16.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.8704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0909
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2825
 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):  4.44E-008 Pa (3.33E-010 mm Hg)
  Log Koa (Koawin est  ): 17.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  67.6 
       Octanol/air (Koa) model:  8.97E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6608 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6402
      Log Koc:  3.806 

 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 = 0.320 (BCF = 2.091)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.694E+014  hours   (2.789E+013 days)
    Half-Life from Model Lake : 7.302E+015  hours   (3.043E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.69e-008       0.758        1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr


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