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ChemSpider 2D Image | 1-[(E)-(2,4-Dichlorobenzylidene)amino]-4-(2-thienyl)-1H-imidazol-2-amine | C14H10Cl2N4S

1-[(E)-(2,4-Dichlorobenzylidene)amino]-4-(2-thienyl)-1H-imidazol-2-amine

  • Molecular FormulaC14H10Cl2N4S
  • Average mass337.227 Da
  • Monoisotopic mass336.000336 Da
  • ChemSpider ID7895053
  • Double-bond stereo - Double-bond stereo


More details:






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

1-[(E)-(2,4-Dichlorbenzyliden)amino]-4-(2-thienyl)-1H-imidazol-2-amin [German] [ACD/IUPAC Name]
1-[(E)-(2,4-Dichlorobenzylidene)amino]-4-(2-thienyl)-1H-imidazol-2-amine [ACD/IUPAC Name]
1-[(E)-(2,4-Dichlorobenzylidène)amino]-4-(2-thiényl)-1H-imidazol-2-amine [French] [ACD/IUPAC Name]
1H-Imidazole-1,2-diamine, N1-[(1E)-(2,4-dichlorophenyl)methylene]-4-(2-thienyl)- [ACD/Index Name]
1-[(2,4-DICHLOROPHENYL)METHYLIDENEAMINO]-4-THIOPHEN-2-YLIMIDAZOL-2-AMINE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 561.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±32.9 °C
Index of Refraction: 1.725
Molar Refractivity: 88.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 210.57
ACD/KOC (pH 5.5): 1048.48
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 896.65
ACD/KOC (pH 7.4): 4464.70
Polar Surface Area: 84 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 222.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-011  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  4.349
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.897E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0116
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9058  (months      )
   Biowin4 (Primary Survey Model) :   2.9221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3887
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8812
 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):  1.15E-006 Pa (8.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1190 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.855E+004
      Log Koc:  4.268 

 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 = 2.213 (BCF = 163.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.048E+008  hours   (2.103E+007 days)
    Half-Life from Model Lake : 5.507E+009  hours   (2.294E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00148         2.1          1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.55            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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