ChemSpider 2D Image | N,N'-Bis[(E)-(3-methyl-2-thienyl)methylene]naphthalene-1,5-diamine | C22H18N2S2

N,N'-Bis[(E)-(3-methyl-2-thienyl)methylene]naphthalene-1,5-diamine

  • Molecular FormulaC22H18N2S2
  • Average mass374.522 Da
  • Monoisotopic mass374.091125 Da
  • ChemSpider ID894127

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-N,N'-1,5-Naphtalènediylbis[1-(3-méthyl-2-thiényl)méthanimine] [French] [ACD/IUPAC Name]
(E,E)-N,N'-1,5-Naphthalenediylbis[1-(3-methyl-2-thienyl)methanimine] [ACD/IUPAC Name]
(E,E)-N,N'-1,5-Naphthalindiylbis[1-(3-methyl-2-thienyl)methanimin] [German] [ACD/IUPAC Name]
1,5-Naphthalenediamine, N1,N5-bis[(1E)-(3-methyl-2-thienyl)methylene]- [ACD/Index Name]
N,N'-Bis[(E)-(3-methyl-2-thienyl)methylene]naphthalene-1,5-diamine
(1E)-1-(3-METHYLTHIOPHEN-2-YL)-N-{5-[(E)-[(3-METHYLTHIOPHEN-2-YL)METHYLIDENE]AMINO]NAPHTHALEN-1-YL}METHANIMINE
(N1E,N5E)-N1,N5-bis((3-methylthiophen-2-yl)methylene)naphthalene-1,5-diamine
1,5-naphthalenediamine, N,N'-bis[(1E)-(3-methyl-2-thienyl)methylene]-
1,5-naphthalenediamine, N,N'-bis[(3-methyl-2-thienyl)methylene]-
2-((1E)-2-{5-[(1E)-2-(3-methyl(2-thienyl))-1-azavinyl]naphthyl}-2-azavinyl)-3-methylthiophene
More...

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

A0952/0044502 [DBID]
AG-205/36624051 [DBID]
CBDivE_012747 [DBID]
ZINC00712976 [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: 576.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 302.2±30.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 8468.12
    ACD/KOC (pH 5.5): 22471.03
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8568.79
    ACD/KOC (pH 7.4): 22738.16
    Polar Surface Area: 81 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 309.3±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) =  6.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-008 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):  0.01758
       log Kow used: 6.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0044685 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 :   6.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.32  (KowWin est)
  Log Kaw used:  -5.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6786
   Biowin2 (Non-Linear Model)     :   0.2395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2218  (months      )
   Biowin4 (Primary Survey Model) :   3.1703  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2565
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7956
 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):  1.35E-006 Pa (1.01E-008 mm Hg)
  Log Koa (Koawin est  ): 11.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23 
       Octanol/air (Koa) model:  0.199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9454 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.438E+007
      Log Koc:  7.387 

 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 = 4.167 (BCF = 1.469e+004)
       log Kow used: 6.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.796E+004  hours   (748.3 days)
    Half-Life from Model Lake : 1.961E+005  hours   (8170 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.35  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       0.0304          3.25         1000       
   Water     2.17            1.44e+003    1000       
   Soil      35.4            2.88e+003    1000       
   Sediment  62.4            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement