ChemSpider 2D Image | CITCO | C19H12Cl3N3OS

CITCO

  • Molecular FormulaC19H12Cl3N3OS
  • Average mass436.742 Da
  • Monoisotopic mass434.976654 Da
  • ChemSpider ID2980649

More details:

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

1-[6-(4-Chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorobenzyl)oxy]methanimine [ACD/IUPAC Name]
1-[6-(4-Chlorophényl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorobenzyl)oxy]méthanimine [French] [ACD/IUPAC Name]
1-[6-(4-Chlorphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorbenzyl)oxy]methanimin [German] [ACD/IUPAC Name]
338404-52-7 [RN]
6-(4-Chlorophenyl)imidazo[2,1-b]thiazole-5-carboxaldehyde O-[(3,4-dichlorophenyl)methyl]oxime
CITCO
Imidazo[2,1-b]thiazole-5-carboxaldehyde, 6-(4-chlorophenyl)-, O-[(3,4-dichlorophenyl)methyl]oxime [ACD/Index Name]
(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
1-[6-(4-chlorophenyl)-5-imidazo[2,1-b]thiazolyl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
2583138-04-7 [RN]
More...

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

Bio2_000354 [DBID]
Bio2_000834 [DBID]
KBio2_000368 [DBID]
KBio2_002936 [DBID]
KBio2_005504 [DBID]
KBio3_000715 [DBID]
KBio3_000716 [DBID]
KBioGR_000368 [DBID]
KBioSS_000368 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.697
Molar Refractivity: 113.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 56981.57
ACD/KOC (pH 5.5): 87390.54
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 58962.00
ACD/KOC (pH 7.4): 90427.84
Polar Surface Area: 67 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 293.4±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-010 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):  0.001097
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014027 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.562E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -10.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0076
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6142  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7216  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5601
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2039
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 17.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  1.74E+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 =  14.7092 E-12 cm3/molecule-sec
      Half-Life =     0.727 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.28E+006
      Log Koc:  6.631 

 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 = 4.428 (BCF = 2.677e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.86E+009  hours   (7.748E+007 days)
    Half-Life from Model Lake : 2.029E+010  hours   (8.452E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.00406         17.5         1000       
   Water     0.636           4.32e+003    1000       
   Soil      52.3            8.64e+003    1000       
   Sediment  47.1            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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