ChemSpider 2D Image | MFCD00513604 | C12H12N2S2

MFCD00513604

  • Molecular FormulaC12H12N2S2
  • Average mass248.367 Da
  • Monoisotopic mass248.044189 Da
  • ChemSpider ID4545736

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2-thienyl)ethanone [(E)-1-(2-thienyl)ethylidene]hydrazone
(1E,2E)-Bis[1-(2-thienyl)ethyliden]hydrazin [German] [ACD/IUPAC Name]
(1E,2E)-Bis[1-(2-thienyl)ethylidene]hydrazine [ACD/IUPAC Name]
(1E,2E)-Bis[1-(2-thiényl)éthylidène]hydrazine [French] [ACD/IUPAC Name]
Ethanone, 1-(2-thienyl)-, 2-[(1E)-1-(2-thienyl)ethylidene]hydrazone, (1E)- [ACD/Index Name]
MFCD00513604
(1E,2E)-bis[1-(thiophen-2-yl)ethylidene]hydrazine
(E)-1-thiophen-2-yl-N-[(E)-1-thiophen-2-ylethylideneamino]ethanimine
1-(2-THIENYL)ETHANONE (1-(2-THIENYL)ETHYLIDENE)HYDRAZONE
1-(2-thienyl)ethanone [1-(2-thienyl)ethylidene]hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00270783 [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: 342.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 161.0±24.6 °C
    Index of Refraction: 1.641
    Molar Refractivity: 74.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 19.05
    ACD/KOC (pH 5.5): 109.45
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 375.60
    ACD/KOC (pH 7.4): 2157.98
    Polar Surface Area: 81 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 205.5±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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-005  (Modified Grain method)
    Subcooled liquid VP: 9.63E-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):  0.07724
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.500E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -3.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.3733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0234
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1044
 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):  0.0128 Pa (9.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000234 
       Octanol/air (Koa) model:  0.000807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00837 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.0607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3262 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.693E+004
      Log Koc:  4.755 

 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 = 4.255 (BCF = 1.797e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.74  hours   (1.989 days)
    Half-Life from Model Lake :        653  hours   (27.21 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0975          6.06         1000       
   Water     2.79            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 2.77e+003 hr

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