Found 10 results

Search term: MF = 'C_{22}H_{10}N_{4}O_{2}'
ChemSpider 2D Image | 2,2'-[2-(3,4-Dihydroxybenzylidene)-1H-indene-1,3(2H)-diylidene]dimalononitrile | C22H10N4O2

2,2'-[2-(3,4-Dihydroxybenzylidene)-1H-indene-1,3(2H)-diylidene]dimalononitrile

  • Molecular FormulaC22H10N4O2
  • Average mass362.340 Da
  • Monoisotopic mass362.080383 Da
  • ChemSpider ID8559454

More details:

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

2,2'-[2-(3,4-Dihydroxybenzyliden)-1H-inden-1,3(2H)-diyliden]dimalononitril [German] [ACD/IUPAC Name]
2,2'-[2-(3,4-Dihydroxybenzylidene)-1H-indene-1,3(2H)-diylidene]dimalononitrile [ACD/IUPAC Name]
2,2'-[2-(3,4-Dihydroxybenzylidène)-1H-indène-1,3(2H)-diylidène]dimalononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2,2'-[2-[(3,4-dihydroxyphenyl)methylene]-1H-indene-1,3(2H)-diylidene]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: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 307.7±30.1 °C
Index of Refraction: 1.765
Molar Refractivity: 99.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.38
ACD/KOC (pH 5.5): 1008.96
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 108.78
ACD/KOC (pH 7.4): 994.40
Polar Surface Area: 136 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 99.2±3.0 dyne/cm
Molar Volume: 240.5±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-017  (Modified Grain method)
    Subcooled liquid VP: 2.35E-014 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):  5.993
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.769E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -21.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   2.0347
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1817  (months      )
   Biowin4 (Primary Survey Model) :   3.1435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1129
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2560
 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):  3.13E-012 Pa (2.35E-014 mm Hg)
  Log Koa (Koawin est  ): 25.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E+005 
       Octanol/air (Koa) model:  3.62E+012 
   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 =  31.2389 E-12 cm3/molecule-sec
      Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.109 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.296850 E-17 cm3/molecule-sec
      Half-Life =     3.861 Days (at 7E11 mol/cm3)
      Half-Life =     92.653 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.274E+007
      Log Koc:  7.105 

 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 = 2.234 (BCF = 171.6)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+020  hours   (4.34E+018 days)
    Half-Life from Model Lake : 1.136E+021  hours   (4.734E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       3.85e-009       7.55         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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