Found 90 results

Search term: MF = 'C_{17}H_{19}NO_{8}'
ChemSpider 2D Image | 5-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione | C17H19NO8

5-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione

  • Molecular FormulaC17H19NO8
  • Average mass365.335 Da
  • Monoisotopic mass365.111053 Da
  • ChemSpider ID1130044

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Dioxane-4,6-dione, 2-(1,1-dimethylethyl)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-methyl- [ACD/Index Name]
5-(4-Hydroxy-3-methoxy-5-nitrobenzyliden)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
5-(4-Hydroxy-3-methoxy-5-nitrobenzylidene)-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
5-(4-Hydroxy-3-méthoxy-5-nitrobenzylidène)-2-méthyl-2-(2-méthyl-2-propanyl)-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2-(tert-butyl)-5-(4-hydroxy-3-methoxy-5-nitrobenzylidene)-2-methyl-1,3-dioxane-4,6-dione
2-(tert-butyl)-5-[(4-hydroxy-5-methoxy-3-nitrophenyl)methylene]-2-methyl-1,3-dioxane-4,6-dione
2-tert-Butyl-5-(4-hydroxy-3-methoxy-5-nitro-benzylidene)-2-methyl-[1,3]dioxane-4,6-dione
2-tert-butyl-5-(4-hydroxy-3-methoxy-5-nitrobenzylidene)-2-methyl-1,3-dioxane-4,6-dione
425652-26-2 [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: 573.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 300.5±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 19.99
    ACD/KOC (pH 5.5): 258.73
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 8.58
    Polar Surface Area: 128 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 268.3±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) =  7.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-012  (Modified Grain method)
    Subcooled liquid VP: 2.23E-010 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):  0.0008475
       log Kow used: 7.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.317E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.93  (KowWin est)
  Log Kaw used:  -10.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4968
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0767  (months      )
   Biowin4 (Primary Survey Model) :   3.4801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5445
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1062
 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):  2.97E-008 Pa (2.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  101 
       Octanol/air (Koa) model:  7.83E+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 =  13.5001 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1132
      Log Koc:  3.054 

 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 = 3.538 (BCF = 3452)
       log Kow used: 7.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.716E+009  hours   (7.152E+007 days)
    Half-Life from Model Lake : 1.872E+010  hours   (7.802E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00747         7.76         1000       
   Water     1.19            1.44e+003    1000       
   Soil      40.9            2.88e+003    1000       
   Sediment  57.9            1.3e+004     0          
     Persistence Time: 6.02e+003 hr

    Click to predict properties on the Chemicalize site


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