ChemSpider 2D Image | N,N'-BIS(2-THENYLIDENE)ETHYLENEDIAMINE | C12H12N2S2

N,N'-BIS(2-THENYLIDENE)ETHYLENEDIAMINE

  • Molecular FormulaC12H12N2S2
  • Average mass248.367 Da
  • Monoisotopic mass248.044189 Da
  • ChemSpider ID202721

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,2-Ethandiylbis[1-(2-thienyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-1,2-Ethanediylbis[1-(2-thienyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,2-Éthanediylbis[1-(2-thiényl)méthanimine] [French] [ACD/IUPAC Name]
1,2-Ethanediamine, N1,N2-bis[(1E)-2-thienylmethylene]- [ACD/Index Name]
4114-94-7 [RN]
MFCD00030641 [MDL number]
N,N'-BIS(2-THENYLIDENE)ETHYLENEDIAMINE
(E)-[(thiophen-2-yl)methylidene]({2-[(E)-[(thiophen-2-yl)methylidene]amino]ethyl})amine
(E,E)-N,N'-(Ethane-1,2-diyl)bis[1-(thiophen-2-yl)methanimine]
(N1E,N2E)-N1,N2-bis(thiophen-2-ylmethylene)ethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-008/41080749 [DBID]
NSC30214 [DBID]
ZINC01656297 [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: 387.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 188.2±23.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 74.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 148.78
    ACD/KOC (pH 5.5): 1068.49
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.62
    ACD/KOC (pH 7.4): 1835.78
    Polar Surface Area: 81 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 48.4±7.0 dyne/cm
    Molar Volume: 207.2±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.06E-006  (Modified Grain method)
    Subcooled liquid VP: 6.81E-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):  119.4
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.74054 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 :   8.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -4.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.177
      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)    :   0.1019
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3817
 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):  0.00908 Pa (6.81E-005 mm Hg)
  Log Koa (Koawin est  ): 7.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00033 
       Octanol/air (Koa) model:  3.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0118 
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.000295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.3968 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 1.379 (BCF = 23.95)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1132  hours   (47.18 days)
    Half-Life from Model Lake : 1.249E+004  hours   (520.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           4.99         1000       
   Water     21.3            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 984 hr

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