ChemSpider 2D Image | 3a-Butyl-5-phenyl[1,3]thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione | C20H18N2O2S

3a-Butyl-5-phenyl[1,3]thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione

  • Molecular FormulaC20H18N2O2S
  • Average mass350.434 Da
  • Monoisotopic mass350.108887 Da
  • ChemSpider ID9648399

More details:

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

3a-Butyl-5-phenyl[1,3]thiazolo[5,4-c]chinolin-2,4(3aH,5H)-dion [German] [ACD/IUPAC Name]
3a-Butyl-5-phényl[1,3]thiazolo[5,4-c]quinoléine-2,4(3aH,5H)-dione [French] [ACD/IUPAC Name]
3a-Butyl-5-phenyl[1,3]thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione [ACD/IUPAC Name]
Thiazolo[5,4-c]quinoline-2,4(3aH,5H)-dione, 3a-butyl-5-phenyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.9±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 101.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.78
ACD/KOC (pH 5.5): 1107.92
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 125.78
ACD/KOC (pH 7.4): 1107.92
Polar Surface Area: 75 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 269.5±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-011  (Modified Grain method)
    Subcooled liquid VP: 2.39E-009 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):  12.71
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0232 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.115E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8435
   Biowin2 (Non-Linear Model)     :   0.9336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0865
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0260
 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):  3.19E-007 Pa (2.39E-009 mm Hg)
  Log Koa (Koawin est  ): 8.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41 
       Octanol/air (Koa) model:  4.88E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.00389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5217 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.21E+005
      Log Koc:  5.507 

 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 = 1.721 (BCF = 52.63)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6449  hours   (268.7 days)
    Half-Life from Model Lake : 7.051E+004  hours   (2938 days)

 Removal In Wastewater Treatment:
    Total removal:               7.08  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.211           7.44         1000       
   Water     16.8            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.526           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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