ChemSpider 2D Image | 1-(5-Formamido-2-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-pentanyl 5-chloro-2,4-dihydroxybenzoate | C20H20ClNO8

1-(5-Formamido-2-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-pentanyl 5-chloro-2,4-dihydroxybenzoate

  • Molecular FormulaC20H20ClNO8
  • Average mass437.828 Da
  • Monoisotopic mass437.087738 Da
  • ChemSpider ID17247527

More details:

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

1-(5-Formamido-2-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-pentanyl 5-chloro-2,4-dihydroxybenzoate [ACD/IUPAC Name]
1-(5-Formamido-2-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-2-pentanyl-5-chlor-2,4-dihydroxybenzoat [German] [ACD/IUPAC Name]
5-Chloro-2,4-dihydroxybenzoate de 1-(5-formamido-2-méthoxy-3,6-dioxo-1,4-cyclohexadién-1-yl)-2-pentanyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-chloro-2,4-dihydroxy-, 1-[[5-(formylamino)-2-methoxy-3,6-dioxo-1,4-cyclohexadien-1-yl]methyl]butyl ester [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 705.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 380.6±32.9 °C
Index of Refraction: 1.614
Molar Refractivity: 104.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 503.14
ACD/KOC (pH 5.5): 2886.61
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 44.01
ACD/KOC (pH 7.4): 252.49
Polar Surface Area: 139 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 299.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-017  (Modified Grain method)
    Subcooled liquid VP: 3.68E-014 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):  1.364
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7398.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ethers
       Salicylates
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.505E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -19.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6389
   Biowin2 (Non-Linear Model)     :   0.2746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1701  (months      )
   Biowin4 (Primary Survey Model) :   3.5103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3725
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3532
 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):  4.91E-012 Pa (3.68E-014 mm Hg)
  Log Koa (Koawin est  ): 24.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+005 
       Octanol/air (Koa) model:  3.62E+011 
   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 = 190.7025 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.862500 E-17 cm3/molecule-sec
      Half-Life =     0.195 Days (at 7E11 mol/cm3)
      Half-Life =      4.692 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    :  62.34
      Log Koc:  1.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.839E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.194  years  
  Kb Half-Life at pH 7:      11.942  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.631 (BCF = 428)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.461E+018  hours   (1.442E+017 days)
    Half-Life from Model Lake : 3.775E+019  hours   (1.573E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       7.65e-008       1.05         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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