ChemSpider 2D Image | 4,4'-(1,4-Phenylene)bis(2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile) | C26H22N4O4

4,4'-(1,4-Phenylene)bis(2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile)

  • Molecular FormulaC26H22N4O4
  • Average mass454.477 Da
  • Monoisotopic mass454.164093 Da
  • ChemSpider ID3759229

More details:

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

4,4'-(1,4-Phenylen)bis(2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril) [German] [ACD/IUPAC Name]
4,4'-(1,4-Phenylene)bis(2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile) [ACD/IUPAC Name]
4,4'-(1,4-Phénylène)bis(2-amino-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile) [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 4,4'-(1,4-phenylene)bis[2-amino-5,6,7,8-tetrahydro-5-oxo- [ACD/Index Name]
2-amino-4-[4-(2-amino-3-cyano-5-oxo(4H-6,7,8-trihydrochromen-4-yl))phenyl]-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile
4,4'-benzene-1,4-diylbis(2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile)

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

A2321/0097863 [DBID]
ChemDiv1_012104 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 854.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.2±3.0 kJ/mol
Flash Point: 470.7±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 131.99
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.54
ACD/KOC (pH 7.4): 133.48
Polar Surface Area: 152 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 314.1±5.0 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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-016  (Modified Grain method)
    Subcooled liquid VP: 3.21E-013 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):  1546
       log Kow used: 0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8913e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.025E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -18.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8811
   Biowin2 (Non-Linear Model)     :   0.8103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8669  (months      )
   Biowin4 (Primary Survey Model) :   2.9472  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0599
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3722
 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):  4.28E-011 Pa (3.21E-013 mm Hg)
  Log Koa (Koawin est  ): 19.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E+004 
       Octanol/air (Koa) model:  2.47E+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 = 283.5484 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.160 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.901250 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.846 Hrs
   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    :  2342
      Log Koc:  3.370 

 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.753E+016  hours   (3.23E+015 days)
    Half-Life from Model Lake : 8.457E+017  hours   (3.524E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.11e-006       0.607        1000       
   Water     45.1            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  0.0936          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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