ChemSpider 2D Image | 2-Phenyl-4H-thieno[2',3':4,5]pyrimido[2,1-b][1,3]benzothiazol-4-one | C18H10N2OS2

2-Phenyl-4H-thieno[2',3':4,5]pyrimido[2,1-b][1,3]benzothiazol-4-one

  • Molecular FormulaC18H10N2OS2
  • Average mass334.415 Da
  • Monoisotopic mass334.023468 Da
  • ChemSpider ID2333440

More details:

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

2-Phenyl-4H-thieno[2',3':4,5]pyrimido[2,1-b][1,3]benzothiazol-4-on [German] [ACD/IUPAC Name]
2-Phenyl-4H-thieno[2',3':4,5]pyrimido[2,1-b][1,3]benzothiazol-4-one [ACD/IUPAC Name]
2-Phényl-4H-thiéno[2',3':4,5]pyrimido[2,1-b][1,3]benzothiazol-4-one [French] [ACD/IUPAC Name]
4H-Thieno[2',3':4,5]pyrimido[2,1-b]benzothiazol-4-one, 2-phenyl- [ACD/Index Name]
159852-71-8 [RN]
2-Phenyl-4H-thieno(2'3':4,5)pyrimido(2,1-b)benzothiazol-4-one
4H-Thieno(2',3':4,5)pyrimido(2,1-b)benzothiazol-4-one, 2-phenyl-
4H-THIENO[2',3':4,5]PYRIMIDO[2,1-B]BENZOTHIAZOL-4-ONE,2-PHENYL-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 583.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.4±30.7 °C
Index of Refraction: 1.818
Molar Refractivity: 96.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 801.74
ACD/KOC (pH 5.5): 4171.65
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 801.74
ACD/KOC (pH 7.4): 4171.65
Polar Surface Area: 86 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 67.0±7.0 dyne/cm
Molar Volume: 221.6±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-011  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  5.615
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.461E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -10.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9266
   Biowin2 (Non-Linear Model)     :   0.9399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0739
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4679
 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):  6.13E-007 Pa (4.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89 
       Octanol/air (Koa) model:  37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6682 E-12 cm3/molecule-sec
      Half-Life =     0.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.434E+004
      Log Koc:  4.536 

 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 = 2.128 (BCF = 134.2)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.409E+009  hours   (5.87E+007 days)
    Half-Life from Model Lake : 1.537E+010  hours   (6.403E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.00161         13.8         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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