ChemSpider 2D Image | 4-Methyl-3-nitro-N-[(E)-(5-nitro-2-thienyl)methylene]aniline | C12H9N3O4S

4-Methyl-3-nitro-N-[(E)-(5-nitro-2-thienyl)methylene]aniline

  • Molecular FormulaC12H9N3O4S
  • Average mass291.283 Da
  • Monoisotopic mass291.031372 Da
  • ChemSpider ID1680449

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-(4-Methyl-3-nitrophenyl)-1-(5-nitro-2-thienyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-(4-Methyl-3-nitrophenyl)-1-(5-nitro-2-thienyl)methanimine [ACD/IUPAC Name]
(E)-N-(4-Méthyl-3-nitrophényl)-1-(5-nitro-2-thiényl)méthanimine [French] [ACD/IUPAC Name]
4-Methyl-3-nitro-N-[(E)-(5-nitro-2-thienyl)methylene]aniline
Benzenamine, 4-methyl-3-nitro-N-[(1E)-(5-nitro-2-thienyl)methylene]- [ACD/Index Name]
(1E)-N-(4-METHYL-3-NITROPHENYL)-1-(5-NITROTHIOPHEN-2-YL)METHANIMINE
(4-Methyl-3-nitro-phenyl)-(5-nitro-thiophen-2-ylmethylene)-amine
(4-methyl-3-nitrophenyl)[(1E)-(5-nitro-2-thienyl)methylene]amine
(4-methyl-3-nitrophenyl)[(5-nitro-2-thienyl)methylene]amine
(E)-4-methyl-3-nitro-N-((5-nitrothiophen-2-yl)methylene)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/09997033 [DBID]
ZINC02895078 [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: 488.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.6±3.0 kJ/mol
    Flash Point: 249.3±28.7 °C
    Index of Refraction: 1.680
    Molar Refractivity: 74.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 3.25
    ACD/BCF (pH 5.5): 172.66
    ACD/KOC (pH 5.5): 1389.90
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 172.66
    ACD/KOC (pH 7.4): 1389.93
    Polar Surface Area: 132 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 64.5±7.0 dyne/cm
    Molar Volume: 197.9±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):  427.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-008  (Modified Grain method)
    Subcooled liquid VP: 1.75E-006 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):  8.127
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.654 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 :   9.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0535
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.1422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4568
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4079
 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):  0.000233 Pa (1.75E-006 mm Hg)
  Log Koa (Koawin est  ): 11.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.317 
       Mackay model           :  0.507 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5996 E-12 cm3/molecule-sec
      Half-Life =     1.910 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.412 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.483E+004
      Log Koc:  4.395 

 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 = 2.212 (BCF = 163)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+006  hours   (4.53E+004 days)
    Half-Life from Model Lake : 1.186E+007  hours   (4.942E+005 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       0.00686         45.8         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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