Found 90 results

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

2-Butyl-5-(4-hydroxy-3-methoxy-5-nitrobenzylidene)-2-methyl-1,3-dioxane-4,6-dione

  • Molecular FormulaC17H19NO8
  • Average mass365.335 Da
  • Monoisotopic mass365.111053 Da
  • ChemSpider ID3523080

  • 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-butyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-methyl- [ACD/Index Name]
2-Butyl-5-(4-hydroxy-3-methoxy-5-nitrobenzyliden)-2-methyl-1,3-dioxan-4,6-dion [German] [ACD/IUPAC Name]
2-Butyl-5-(4-hydroxy-3-methoxy-5-nitrobenzylidene)-2-methyl-1,3-dioxane-4,6-dione [ACD/IUPAC Name]
2-Butyl-5-(4-hydroxy-3-méthoxy-5-nitrobenzylidène)-2-méthyl-1,3-dioxane-4,6-dione [French] [ACD/IUPAC Name]
2-Butyl-5-(4-hydroxy-3-methoxy-5-nitro-benzylidene)-2-methyl-[1,3]dioxane-4,6-dione
2-butyl-5-[(4-hydroxy-5-methoxy-3-nitrophenyl)methylene]-2-methyl-1,3-dioxane-4,6-dione
710304-92-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 587.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 309.2±30.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.39
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 27.28
    ACD/KOC (pH 5.5): 323.15
    ACD/LogD (pH 7.4): 0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 10.72
    Polar Surface Area: 128 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 272.6±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) =  8.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-013  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.0006812
       log Kow used: 8.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7314 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]:  3.712E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.04  (KowWin est)
  Log Kaw used:  -10.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9026  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6243
   Biowin6 (MITI Non-Linear Model):   0.1536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1474
 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):  1.41E-008 Pa (1.06E-010 mm Hg)
  Log Koa (Koawin est  ): 18.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  212 
       Octanol/air (Koa) model:  1.01E+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 =  17.1405 E-12 cm3/molecule-sec
      Half-Life =     0.624 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.488 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    :  1656
      Log Koc:  3.219 

 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 = 3.386 (BCF = 2432)
       log Kow used: 8.04 (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:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0207          6.99         1000       
   Water     1.67            900          1000       
   Soil      37.7            1.8e+003     1000       
   Sediment  60.6            8.1e+003     0          
     Persistence Time: 3.83e+003 hr

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