ChemSpider 2D Image | 4-nitrobenzylidenemalononitrile | C10H5N3O2

4-nitrobenzylidenemalononitrile

  • Molecular FormulaC10H5N3O2
  • Average mass199.166 Da
  • Monoisotopic mass199.038177 Da
  • ChemSpider ID1961

More details:

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

(4-Nitrobenzyliden)malononitril [German] [ACD/IUPAC Name]
(4-Nitrobenzylidene)malononitrile [ACD/IUPAC Name]
(4-Nitrobenzylidène)malononitrile [French] [ACD/IUPAC Name]
1,1-DICYANO-2-(-P-NITROPHENYL)-ETHENE
2-(4-Nitrobenzylidene)malononitrile
2-(4-Nitro-benzylidene)-malononitrile
2700-23-4 [RN]
2-Cyano-3-(p-nitrophenyl)acrylonitrile
4-(2,2-Dicyanoethenyl)nitrobenzene
4-nitrobenzylidenemalononitrile
More...

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

ag 1714 [DBID]
AIDS159988 [DBID]
AIDS-159988 [DBID]
BAS 00170339 [DBID]
Maybridge1_007070 [DBID]
NCI60_042196 [DBID]
NCIMech_000183 [DBID]
NCIOpen2_001612 [DBID]
NSC 637341 [DBID]
NSC 98447 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 355.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 168.8±23.7 °C
Index of Refraction: 1.650
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.00
ACD/KOC (pH 5.5): 297.11
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.00
ACD/KOC (pH 7.4): 297.11
Polar Surface Area: 93 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 68.6±3.0 dyne/cm
Molar Volume: 145.3±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) =  -0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-014  (Modified Grain method)
    Subcooled liquid VP: 1E-011 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):  4.003e+004
       log Kow used: -0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22696 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.915E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (KowWin est)
  Log Kaw used:  -18.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2662
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5920  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2897
   Biowin6 (MITI Non-Linear Model):   0.1170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0569
 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):  1.33E-009 Pa (1E-011 mm Hg)
  Log Koa (Koawin est  ): 17.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  2.15E+005 
   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 =   2.6166 E-12 cm3/molecule-sec
      Half-Life =     4.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.054 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   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    :  862.3
      Log Koc:  2.936 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.522E+016  hours   (2.301E+015 days)
    Half-Life from Model Lake : 6.025E+017  hours   (2.51E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.85e-008       96.3         1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

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