ChemSpider 2D Image | 4,4'-Dinitrostilbene | C14H10N2O4

4,4'-Dinitrostilbene

  • Molecular FormulaC14H10N2O4
  • Average mass270.240 Da
  • Monoisotopic mass270.064056 Da
  • ChemSpider ID4526816

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-4,4'-Dinitrostilbene
1,1'-(E)-ethene-1,2-diylbis(4-nitrobenzene)
1,1'-[(E)-1,2-Ethendiyl]bis(4-nitrobenzol) [German] [ACD/IUPAC Name]
1,1'-[(E)-1,2-Ethenediyl]bis(4-nitrobenzene) [ACD/IUPAC Name]
1,1'-[(E)-1,2-Éthènediyl]bis(4-nitrobenzène) [French] [ACD/IUPAC Name]
1-nitro-4-[(1E)-2-(4-nitrophenyl)ethenyl]benzene
212-002-0 [EINECS]
2501-02-2 [RN]
4,4'-Dinitrostilbene
4,4'-DINITROSTILBENE, (E)-
More...

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

WZ9U9ML42K [DBID]
02.02.2501 [DBID]
2501-02-02 [DBID]
C15296 [DBID]
CBDivE_012395 [DBID]
CDS1_000051 [DBID]
DivK1c_001091 [DBID]
Maybridge1_002339 [DBID]
NSC128001 [DBID]
NSC12998 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 394.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 182.7±12.1 °C
Index of Refraction: 1.710
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 546.41
ACD/KOC (pH 5.5): 3170.44
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 546.41
ACD/KOC (pH 7.4): 3170.44
Polar Surface Area: 92 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 196.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.48E-012 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):  155.4
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8211 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -16.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3134
   Biowin2 (Non-Linear Model)     :   0.0338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2136
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7262
 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):  1.97E-010 Pa (1.48E-012 mm Hg)
  Log Koa (Koawin est  ): 18.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+004 
       Octanol/air (Koa) model:  1.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0210 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.6210 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.251 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.986 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.982E+004
      Log Koc:  4.297 

 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 = 0.809 (BCF = 6.436)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.809E+015  hours   (7.538E+013 days)
    Half-Life from Model Lake : 1.974E+016  hours   (8.223E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       5.08e-006       1.47         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement