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Search term: MF = 'C_{19}H_{19}NO_{8}'
ChemSpider 2D Image | 2-[(4-Acetoxy-3-methoxybenzoyl)amino]-4,5-dimethoxybenzoic acid | C19H19NO8

2-[(4-Acetoxy-3-methoxybenzoyl)amino]-4,5-dimethoxybenzoic acid

  • Molecular FormulaC19H19NO8
  • Average mass389.356 Da
  • Monoisotopic mass389.111053 Da
  • ChemSpider ID883976

More details:

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

2-[(4-Acetoxy-3-methoxybenzoyl)amino]-4,5-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
2-[(4-Acetoxy-3-methoxybenzoyl)amino]-4,5-dimethoxybenzoic acid [ACD/IUPAC Name]
Acide 2-[(4-acétoxy-3-méthoxybenzoyl)amino]-4,5-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-(acetyloxy)-3-methoxybenzoyl]amino]-4,5-dimethoxy- [ACD/Index Name]
2-({[4-(acetyloxy)-3-methoxyphenyl]carbonyl}amino)-4,5-dimethoxybenzoic acid
2-(4-acetoxy-3-methoxybenzamido)-4,5-dimethoxybenzoic acid
2-(4-Acetoxy-3-methoxy-benzoylamino)-4,5-dimethoxy-benzoic acid
2-[(4-acetyloxy-3-methoxybenzoyl)amino]-4,5-dimethoxybenzoic acid
2-{[4-(acetyloxy)-3-methoxybenzoyl]amino}-4,5-dimethoxybenzoic acid
401463-34-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/15447105 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 478.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 243.3±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 1.66
    ACD/KOC (pH 5.5): 15.15
    ACD/LogD (pH 7.4): -0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 120 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 290.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.99E-013  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  11.54
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.739 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -17.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5191
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0295
   Biowin6 (MITI Non-Linear Model):   0.8467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4442
 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):  3.03E-008 Pa (2.27E-010 mm Hg)
  Log Koa (Koawin est  ): 20.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  99.1 
       Octanol/air (Koa) model:  8.17E+007 
   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 =  53.5677 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  23.5
      Log Koc:  1.371 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.250E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.887  days   
  Kb Half-Life at pH 7:      18.875  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+016  hours   (7.866E+014 days)
    Half-Life from Model Lake : 2.059E+017  hours   (8.581E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       3.13e-009       4.79         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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