ChemSpider 2D Image | Ethyl (2E)-2-[1-(3,5'-dinitro-2,2'-bithiophen-5-yl)ethylidene]hydrazinecarboxylate | C13H12N4O6S2

Ethyl (2E)-2-[1-(3,5'-dinitro-2,2'-bithiophen-5-yl)ethylidene]hydrazinecarboxylate

  • Molecular FormulaC13H12N4O6S2
  • Average mass384.388 Da
  • Monoisotopic mass384.019836 Da
  • ChemSpider ID7881600

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[1-(3,5'-Dinitro-2,2'-bithiophén-5-yl)éthylidène]hydrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl (2E)-2-[1-(3,5'-dinitro-2,2'-bithiophen-5-yl)ethylidene]hydrazinecarboxylate [ACD/IUPAC Name]
Ethyl-(2E)-2-[1-(3,5'-dinitro-2,2'-bithiophen-5-yl)ethyliden]hydrazincarboxylat [German] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[1-(3,5'-dinitro[2,2'-bithiophen]-5-yl)ethylidene]-, ethyl ester, (2E)- [ACD/Index Name]
351327-89-4 [RN]
ethyl N-[(E)-1-[4-nitro-5-(5-nitrothiophen-2-yl)thiophen-2-yl]ethylideneamino]carbamate

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 148.65
    ACD/KOC (pH 5.5): 1248.65
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.93
    ACD/KOC (pH 7.4): 1242.61
    Polar Surface Area: 199 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 71.3±7.0 dyne/cm
    Molar Volume: 236.0±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-011  (Modified Grain method)
    Subcooled liquid VP: 5.64E-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):  0.3863
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0439 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.276E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -12.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0455
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0106  (months      )
   Biowin4 (Primary Survey Model) :   3.0764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0115
 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):  7.52E-007 Pa (5.64E-009 mm Hg)
  Log Koa (Koawin est  ): 16.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99 
       Octanol/air (Koa) model:  1.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1971 E-12 cm3/molecule-sec
      Half-Life =     1.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.213E+004
      Log Koc:  4.625 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.683E-005  L/mol-sec
  Kb Half-Life at pH 8:     818.450  years  
  Kb Half-Life at pH 7:    8184.498  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.551 (BCF = 355.5)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.158E+011  hours   (8.99E+009 days)
    Half-Life from Model Lake : 2.354E+012  hours   (9.808E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       5.71e-006       25.2         1000       
   Water     8.19            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.18            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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