ChemSpider 2D Image | (1E,2E)-2-(3-Ethyl-5,6-dimethylthieno[2,3-d][1,3]thiazol-2(3H)-ylidene)-N-phenylethanimine | C17H18N2S2

(1E,2E)-2-(3-Ethyl-5,6-dimethylthieno[2,3-d][1,3]thiazol-2(3H)-ylidene)-N-phenylethanimine

  • Molecular FormulaC17H18N2S2
  • Average mass314.468 Da
  • Monoisotopic mass314.091125 Da
  • ChemSpider ID4743817

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-2-(3-Ethyl-5,6-dimethylthieno[2,3-d][1,3]thiazol-2(3H)-yliden)-N-phenylethanimin [German] [ACD/IUPAC Name]
(1E,2E)-2-(3-Ethyl-5,6-dimethylthieno[2,3-d][1,3]thiazol-2(3H)-ylidene)-N-phenylethanimine [ACD/IUPAC Name]
(1E,2E)-2-(3-Éthyl-5,6-diméthylthiéno[2,3-d][1,3]thiazol-2(3H)-ylidène)-N-phényléthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E,2E)-2-(3-ethyl-5,6-dimethylthieno[2,3-d]thiazol-2(3H)-ylidene)ethylidene]- [ACD/Index Name]
(E)-N-((E)-2-(3-ethyl-5,6-dimethylthieno[2,3-d]thiazol-2(3H)-ylidene)ethylidene)aniline
[2-(3-Ethyl-5,6-dimethyl-3H-thieno[2,3-d]thiazol-2-ylidene)-ethylidene]-phenyl-amine
741661-61-0 [RN]
N-[(1E,2E)-2-(3-ethyl-5,6-dimethylthieno[2,3-d][1,3]thiazol-2(3H)-ylidene)ethylidene]aniline

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

ZINC03151752 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 441.3±45.0 °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±28.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 95.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4259.08
    ACD/KOC (pH 5.5): 13781.52
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4264.57
    ACD/KOC (pH 7.4): 13799.26
    Polar Surface Area: 69 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 262.7±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-008  (Modified Grain method)
    Subcooled liquid VP: 1.84E-006 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):  0.4836
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.996E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -2.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6300
   Biowin2 (Non-Linear Model)     :   0.3260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1218  (months      )
   Biowin4 (Primary Survey Model) :   2.9739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1789
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5342
 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):  0.000245 Pa (1.84E-006 mm Hg)
  Log Koa (Koawin est  ): 7.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  1.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.306 
       Mackay model           :  0.495 
       Octanol/air (Koa) model:  0.00106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 184.6204 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.4 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+005
      Log Koc:  5.023 

 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 = 3.195 (BCF = 1566)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.85  hours
    Half-Life from Model Lake :      387.1  hours   (16.13 days)

 Removal In Wastewater Treatment:
    Total removal:              79.68  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.57  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0343          1.31         1000       
   Water     7.4             1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement