ChemSpider 2D Image | 2,2'-[(1Z,3Z)-2,3-Dinitro-1,3-butadiene-1,4-diyl]dithiophene | C12H8N2O4S2

2,2'-[(1Z,3Z)-2,3-Dinitro-1,3-butadiene-1,4-diyl]dithiophene

  • Molecular FormulaC12H8N2O4S2
  • Average mass308.333 Da
  • Monoisotopic mass307.992554 Da
  • ChemSpider ID4742588

  • Double-bond stereo - Double-bond stereo

More details:

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

2,2'-[(1Z,3Z)-2,3-Dinitro-1,3-butadien-1,4-diyl]dithiophen [German] [ACD/IUPAC Name]
2,2'-[(1Z,3Z)-2,3-Dinitro-1,3-butadiene-1,4-diyl]dithiophene [ACD/IUPAC Name]
2,2'-[(1Z,3Z)-2,3-Dinitro-1,3-butadiène-1,4-diyl]dithiophène [French] [ACD/IUPAC Name]
Thiophene, 2,2'-[(1Z,3Z)-2,3-dinitro-1,3-butadiene-1,4-diyl]bis- [ACD/Index Name]
145473-56-9 [RN]
Thiophene, 2,2'-(2,3-dinitro-1,3-butadiene-1,4-diyl)bis- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 471.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 238.6±28.7 °C
Index of Refraction: 1.733
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.33
ACD/KOC (pH 5.5): 1823.61
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.33
ACD/KOC (pH 7.4): 1823.61
Polar Surface Area: 148 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 203.4±3.0 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-008  (Modified Grain method)
    Subcooled liquid VP: 8.36E-007 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):  6.723
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.855 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -8.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6008
   Biowin2 (Non-Linear Model)     :   0.2027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1434
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1165
 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):  0.000111 Pa (8.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0269 
       Octanol/air (Koa) model:  0.168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.493 
       Mackay model           :  0.683 
       Octanol/air (Koa) model:  0.931 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5794 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.491 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.166400 E-17 cm3/molecule-sec
      Half-Life =     0.983 Days (at 7E11 mol/cm3)
      Half-Life =     23.580 Hrs
   Fraction sorbed to airborne particulates (phi): 0.588 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.828E+004
      Log Koc:  4.451 

 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 = 1.845 (BCF = 70.01)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.41E+007  hours   (5.876E+005 days)
    Half-Life from Model Lake : 1.538E+008  hours   (6.41E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00125         6.51         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.555           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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