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Search term: MF = 'C_{20}H_{19}N_{3}OS'
ChemSpider 2D Image | MFCD00981571 | C20H19N3OS

MFCD00981571

  • Molecular FormulaC20H19N3OS
  • Average mass349.449 Da
  • Monoisotopic mass349.124878 Da
  • ChemSpider ID710706

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(Diethylamino)benzyliden][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-on [German] [ACD/IUPAC Name]
(2E)-2-[4-(Diethylamino)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
(2E)-2-[4-(Diéthylamino)benzylidène][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [French] [ACD/IUPAC Name]
MFCD00981571
Thiazolo[3,2-a]benzimidazol-3(2H)-one, 2-[[4-(diethylamino)phenyl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
176695-22-0 [RN]
2-(4-(DIETHYLAMINO)BENZYLIDENE)(1,3)THIAZOLO(3,2-A)BENZIMIDAZOL-3(2H)-ONE
2-(4-Diethylamino-benzylidene)-benzo[4,5]imidazo[2,1-b]thiazol-3-one
2-[4-(Diethylamino)benzylidene][1,3]thiazolo[3,2-a]benzimidazol-3(2H)-one [ACD/IUPAC Name]
More...

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

AG-690/36827011 [DBID]
BAS 00437046 [DBID]
BIM-0026919.P001 [DBID]
ZINC00324332 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 295.3±32.9 °C
Index of Refraction: 1.673
Molar Refractivity: 103.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5234.25
ACD/KOC (pH 5.5): 15414.76
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5929.91
ACD/KOC (pH 7.4): 17463.46
Polar Surface Area: 63 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 276.8±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-011  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  0.355
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.91298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -9.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3759
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1721  (months      )
   Biowin4 (Primary Survey Model) :   3.0556  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2407
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1829
 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):  3.03E-007 Pa (2.27E-009 mm Hg)
  Log Koa (Koawin est  ): 14.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91 
       Octanol/air (Koa) model:  158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 385.9063 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.956 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8388
      Log Koc:  3.924 

 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 = 3.128 (BCF = 1342)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.092E+008  hours   (1.288E+007 days)
    Half-Life from Model Lake : 3.373E+009  hours   (1.405E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       0.00517         0.633        1000       
   Water     7.35            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  21              1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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