ChemSpider 2D Image | 2-[(E)-(2-Chloro-5-nitrobenzylidene)amino]-4,5-dimethyl-3-thiophenecarboxamide | C14H12ClN3O3S

2-[(E)-(2-Chloro-5-nitrobenzylidene)amino]-4,5-dimethyl-3-thiophenecarboxamide

  • Molecular FormulaC14H12ClN3O3S
  • Average mass337.781 Da
  • Monoisotopic mass337.028778 Da
  • ChemSpider ID7889595

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(2-Chlor-5-nitrobenzyliden)amino]-4,5-dimethyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-[(E)-(2-Chloro-5-nitrobenzylidene)amino]-4,5-dimethyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-[(E)-(2-Chloro-5-nitrobenzylidène)amino]-4,5-diméthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-{[(E)-(2-Chloro-5-nitrophenyl)methylene]amino}-4,5-dimethylthiophene-3-carboxamide
3-Thiophenecarboxamide, 2-[[(1E)-(2-chloro-5-nitrophenyl)methylene]amino]-4,5-dimethyl- [ACD/Index Name]
2-({2-chloro-5-nitrobenzylidene}amino)-4,5-dimethyl-3-thiophenecarboxamide
2-[(1E)-2-(2-chloro-5-nitrophenyl)-1-azavinyl]-4,5-dimethylthiophene-3-carboxa mide
2-[(1E)-2-(2-chloro-5-nitrophenyl)-1-azavinyl]-4,5-dimethylthiophene-3-carboxamide
2-[(2-Chloro-5-nitro-benzylidene)-amino]-4,5-dimethyl-thiophene-3-carboxylic acid amide
2-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxamide
More...

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

AN-329/40343462 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 527.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.5±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 85.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 312.96
    ACD/KOC (pH 5.5): 2127.34
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 313.06
    ACD/KOC (pH 7.4): 2128.01
    Polar Surface Area: 130 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 227.2±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  4.338
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.501 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 :   7.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -11.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4188
   Biowin2 (Non-Linear Model)     :   0.0782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8726  (months      )
   Biowin4 (Primary Survey Model) :   3.1550  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2497
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3449
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 14.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  160 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9197 E-12 cm3/molecule-sec
      Half-Life =     0.488 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.872E+004
      Log Koc:  4.272 

 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 = 1.859 (BCF = 72.29)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+010  hours   (5.726E+008 days)
    Half-Life from Model Lake : 1.499E+011  hours   (6.247E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       4.03e-005       11.7         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement