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Search term: MF = 'C_{21}H_{19}NO_{8}'
ChemSpider 2D Image | 3,3'-[2-(3-Nitrophenyl)-1,3-propanediyl]bis(4-hydroxy-6-methyl-2H-pyran-2-one) | C21H19NO8

3,3'-[2-(3-Nitrophenyl)-1,3-propanediyl]bis(4-hydroxy-6-methyl-2H-pyran-2-one)

  • Molecular FormulaC21H19NO8
  • Average mass413.378 Da
  • Monoisotopic mass413.111053 Da
  • ChemSpider ID12238319

More details:

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

2H-Pyran-2-one, 3,3'-[2-(3-nitrophenyl)-1,3-propanediyl]bis[4-hydroxy-6-methyl- [ACD/Index Name]
3,3'-[2-(3-Nitrophenyl)-1,3-propandiyl]bis(4-hydroxy-6-methyl-2H-pyran-2-on) [German] [ACD/IUPAC Name]
3,3'-[2-(3-Nitrophenyl)-1,3-propanediyl]bis(4-hydroxy-6-methyl-2H-pyran-2-one) [ACD/IUPAC Name]
3,3'-[2-(3-Nitrophényl)-1,3-propanediyl]bis(4-hydroxy-6-méthyl-2H-pyran-2-one) [French] [ACD/IUPAC Name]
3,3'-[2-(3-nitrophenyl)propane-1,3-diyl]bis(4-hydroxy-6-methyl-2H-pyran-2-one)
4-hydroxy-3-[3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-2-(3-nitrophenyl)propyl]-6-methylpyran-2-one
880808-49-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 638.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 339.7±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 4.55
    ACD/KOC (pH 5.5): 61.82
    ACD/LogD (pH 7.4): -1.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 139 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 286.5±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-019  (Modified Grain method)
    Subcooled liquid VP: 1.99E-016 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):  22.85
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.213E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -10.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9662
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7912  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4396
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5140
 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):  2.65E-014 Pa (1.99E-016 mm Hg)
  Log Koa (Koawin est  ): 12.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+008 
       Octanol/air (Koa) model:  1.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6889 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   821.340027 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      2.009 Min
   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    :  17.6
      Log Koc:  1.246 

 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 = 0.791 (BCF = 6.184)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.252E+009  hours   (1.355E+008 days)
    Half-Life from Model Lake : 3.548E+010  hours   (1.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00193         0.0326       1000       
   Water     31.5            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 812 hr

    Click to predict properties on the Chemicalize site


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