ChemSpider 2D Image | 3-(4-Nitro-phenyl)-5,6-dihydro-imidazo[2,1-b]thiazole | C11H9N3O2S

3-(4-Nitro-phenyl)-5,6-dihydro-imidazo[2,1-b]thiazole

  • Molecular FormulaC11H9N3O2S
  • Average mass247.273 Da
  • Monoisotopic mass247.041550 Da
  • ChemSpider ID175021

More details:






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

3-(4-Nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol [German] [ACD/IUPAC Name]
3-(4-Nitrophenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole [ACD/IUPAC Name]
3-(4-Nitrophényl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole [French] [ACD/IUPAC Name]
3-(4-Nitro-phenyl)-5,6-dihydro-imidazo[2,1-b]thiazole
Imidazo(2,1-b)thiazole, 5,6-dihydro-3-(4-nitrophenyl)-
Imidazo[2,1-b]thiazole, 5,6-dihydro-3-(4-nitrophenyl)- [ACD/Index Name]
3-(4-nitrophenyl)-2-imidazolino[2,1-b]1,3-thiazoline
3-(4-nitrophenyl)-5,6-dihydroimidazo[2,1-b]thiazole
40229-93-4 [RN]
40230-01-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS112679 [DBID]
AIDS-112679 [DBID]
BAS 00391364 [DBID]
NSC 109007 [DBID]
NSC109007 [DBID]
NSC225220 [DBID]
ZINC00121988 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 441.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.7±31.5 °C
Index of Refraction: 1.766
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.13
ACD/KOC (pH 5.5): 212.51
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.75
ACD/KOC (pH 7.4): 238.83
Polar Surface Area: 87 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 159.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    Subcooled liquid VP: 2.73E-005 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):  60.17
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.759E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -9.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3248
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3826  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1326
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0733
 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):  0.00364 Pa (2.73E-005 mm Hg)
  Log Koa (Koawin est  ): 12.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000824 
       Octanol/air (Koa) model:  0.615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0289 
       Mackay model           :  0.0619 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6421 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.898 Hrs
   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): 0.0454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.019E+004
      Log Koc:  4.008 

 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 = 1.301 (BCF = 20.01)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+008  hours   (9.861E+006 days)
    Half-Life from Model Lake : 2.582E+009  hours   (1.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       3.27e-005       2.94         1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.68e+003 hr




                    

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