Found 33 results

Search term: MF = 'C_{22}H_{16}N_{2}S_{2}'
ChemSpider 2D Image | N,N'-Bis[(E)-2-thienylmethylene]biphenyl-4,4'-diamine | C22H16N2S2

N,N'-Bis[(E)-2-thienylmethylene]biphenyl-4,4'-diamine

  • Molecular FormulaC22H16N2S2
  • Average mass372.506 Da
  • Monoisotopic mass372.075500 Da
  • ChemSpider ID1634637

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(thiophen-2-yl)-N-{4'-[(E)-[(thiophen-2-yl)methylidene]amino]-[1,1'-biphenyl]-4-yl}methanimine
(E)-1-thiophen-2-yl-N-{4'-[(E)-(thiophen-2-ylmethylidene)amino]-[1,1'-biphenyl]-4-yl}methanimine
(E,E)-N,N'-4,4'-Biphenyldiylbis[1-(2-thienyl)methanimin] [German] [ACD/IUPAC Name]
(E,E)-N,N'-4,4'-Biphenyldiylbis[1-(2-thienyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-4,4'-Biphényldiylbis[1-(2-thiényl)méthanimine] [French] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-bis[(1E)-2-thienylmethylene]- [ACD/Index Name]
N,N'-Bis[(E)-2-thienylmethylene]biphenyl-4,4'-diamine
(2-thienylmethylene){4'-[(2-thienylmethylene)amino]-4-biphenylyl}amine
(N4E,N4'E)-N4,N4'-bis(thiophen-2-ylmethylene)-[1,1'-biphenyl]-4,4'-diamine
[1,1'-biphenyl]-4,4'-diamine, N,N'-bis(2-thienylmethylene)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00390441 [DBID]
CBDivE_015791 [DBID]
ZINC02831540 [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: 577.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 303.0±28.7 °C
    Index of Refraction: 1.665
    Molar Refractivity: 115.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4966.04
    ACD/KOC (pH 5.5): 15331.68
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5030.28
    ACD/KOC (pH 7.4): 15530.02
    Polar Surface Area: 81 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 311.0±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-011  (Modified Grain method)
    Subcooled liquid VP: 7.92E-009 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):  0.04897
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010637 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 :   4.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.106E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -5.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5702
   Biowin2 (Non-Linear Model)     :   0.0927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3005
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4338
 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):  1.06E-006 Pa (7.92E-009 mm Hg)
  Log Koa (Koawin est  ): 11.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84 
       Octanol/air (Koa) model:  0.0951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5309 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.911E+007
      Log Koc:  7.464 

 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 = 3.777 (BCF = 5983)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.77E+004  hours   (1154 days)
    Half-Life from Model Lake : 3.023E+005  hours   (1.26E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.0727          4.54         1000       
   Water     4.85            900          1000       
   Soil      41.5            1.8e+003     1000       
   Sediment  53.6            8.1e+003     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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