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Search term: UKIPFYPKRYEHNS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6,7-Dimethyl-2-[4-(4-morpholinyl)-3-nitrobenzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one | C22H20N4O4S

6,7-Dimethyl-2-[4-(4-morpholinyl)-3-nitrobenzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

  • Molecular FormulaC22H20N4O4S
  • Average mass436.484 Da
  • Monoisotopic mass436.120514 Da
  • ChemSpider ID2136371

More details:

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

6,7-Dimethyl-2-[4-(4-morpholinyl)-3-nitrobenzyliden][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
6,7-Dimethyl-2-[4-(4-morpholinyl)-3-nitrobenzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
6,7-Diméthyl-2-[4-(4-morpholinyl)-3-nitrobenzylidène][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 6,7-dimethyl-2-[[4-(4-morpholinyl)-3-nitrophenyl]methylene]- [ACD/Index Name]
2-[3-nitro-4-(4-morpholinyl)benzylidene]-6,7-dimethyl[1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one

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

CBMicro_028019 [DBID]
ChemDiv1_001178 [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: 696.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 375.3±34.3 °C
Index of Refraction: 1.738
Molar Refractivity: 117.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4257.55
ACD/KOC (pH 5.5): 13782.39
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4258.28
ACD/KOC (pH 7.4): 13784.74
Polar Surface Area: 118 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 62.9±7.0 dyne/cm
Molar Volume: 292.1±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-015  (Modified Grain method)
    Subcooled liquid VP: 4.31E-012 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):  0.1031
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.526E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -13.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2086
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6518  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6748  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6483
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4844
 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):  5.75E-010 Pa (4.31E-012 mm Hg)
  Log Koa (Koawin est  ): 17.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E+003 
       Octanol/air (Koa) model:  1.34E+005 
   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 = 322.7263 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.863 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  2948
      Log Koc:  3.469 

 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 = 2.776 (BCF = 596.9)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.436E+011  hours   (3.515E+010 days)
    Half-Life from Model Lake : 9.203E+012  hours   (3.835E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000842        0.75         1000       
   Water     3.81            4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  5.94            3.89e+004    0          
     Persistence Time: 7.89e+003 hr

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