ChemSpider 2D Image | 3,3'-(4-Nitrobenzylidene)bis[4-hydroxycoumarin] | C25H15NO8

3,3'-(4-Nitrobenzylidene)bis[4-hydroxycoumarin]

  • Molecular FormulaC25H15NO8
  • Average mass457.388 Da
  • Monoisotopic mass457.079773 Da
  • ChemSpider ID17755101

More details:

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

10172-70-0 [RN]
2H-1-Benzopyran-2-one, 3,3'-[(4-nitrophenyl)methylene]bis[4-hydroxy- [ACD/Index Name]
3,3'-(4-Nitrobenzylidene)bis[4-hydroxycoumarin]
3,3'-[(4-Nitrophenyl)methylen]bis(4-hydroxy-2H-chromen-2-on) [German] [ACD/IUPAC Name]
3,3'-[(4-Nitrophenyl)methylene]bis(4-hydroxy-2H-chromen-2-one) [ACD/IUPAC Name]
3,3'-[(4-Nitrophényl)méthylène]bis(4-hydroxy-2H-chromén-2-one) [French] [ACD/IUPAC Name]
4-hydroxy-3-[(4-hydroxy-2-oxo-2H-chromen-3-yl)(4-nitrophenyl)methyl]-2H-chromen-2-one
3,3'-[(4-nitrophenyl)methanediyl]bis(4-hydroxy-2H-chromen-2-one)
3,3'-[(4-nitrophenyl)methylene]bis(4-hydroxy-2h-1-benzopyran-2-one)
4-hydroxy-3-((4-hydroxy-2-oxo-2H-chromen-3-yl)(4-nitrophenyl)methyl)-2H-chromen-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 758.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.9±3.0 kJ/mol
    Flash Point: 412.3±32.9 °C
    Index of Refraction: 1.758
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 26.55
    ACD/KOC (pH 5.5): 153.39
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.72
    Polar Surface Area: 139 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 88.4±3.0 dyne/cm
    Molar Volume: 283.6±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-022  (Modified Grain method)
    Subcooled liquid VP: 8.7E-019 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):  0.7146
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0040972 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.091E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -14.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9452
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2624
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0047
 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):  1.16E-016 Pa (8.7E-019 mm Hg)
  Log Koa (Koawin est  ): 18.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+010 
       Octanol/air (Koa) model:  3.33E+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 =  83.5794 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 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    :  1086
      Log Koc:  3.036 

 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 = 1.899 (BCF = 79.22)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.899E+013  hours   (1.208E+012 days)
    Half-Life from Model Lake : 3.162E+014  hours   (1.318E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0326          0.759        1000       
   Water     18.1            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.986           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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