ChemSpider 2D Image | (E)-1-(6-Chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylmethanimine | C7H6ClN3S

(E)-1-(6-Chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylmethanimine

  • Molecular FormulaC7H6ClN3S
  • Average mass199.661 Da
  • Monoisotopic mass198.997101 Da
  • ChemSpider ID2047053

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(6-Chlorimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylmethanimin [German] [ACD/IUPAC Name]
(E)-1-(6-Chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylmethanimine [ACD/IUPAC Name]
(E)-1-(6-Chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-méthylméthanimine [French] [ACD/IUPAC Name]
Methanamine, N-[(1E)-(6-chloroimidazo[2,1-b]thiazol-5-yl)methylene]- [ACD/Index Name]
(E)-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)(methyl)amine
477851-59-5 [RN]
MFCD00139261 [MDL number]
N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylene]methanamine
N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methylene]-N-methylamine

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

Bionet2_001624 [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: 1.722
    Molar Refractivity: 52.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 34.90
    ACD/KOC (pH 5.5): 441.83
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.12
    ACD/KOC (pH 7.4): 444.53
    Polar Surface Area: 58 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 131.3±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000121 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):  981.5
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.694E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.1368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0504
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1965
 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):  0.0161 Pa (0.000121 mm Hg)
  Log Koa (Koawin est  ): 9.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000186 
       Octanol/air (Koa) model:  0.000773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00667 
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  0.0582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4363 E-12 cm3/molecule-sec
      Half-Life =     1.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.3
      Log Koc:  2.756 

 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 = 0.788 (BCF = 6.145)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+006  hours   (5.215E+004 days)
    Half-Life from Model Lake : 1.365E+007  hours   (5.689E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.00653         34.5         1000       
   Water     24.4            900          1000       
   Soil      75.5            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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