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Search term: 4093-29-2 (Found by approved synonym)
ChemSpider 2D Image | Methyl 4-acetamido-2-methoxybenzoate | C11H13NO4

Methyl 4-acetamido-2-methoxybenzoate

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID70120

More details:

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

223-839-6 [EINECS]
4093-29-2 [RN]
4-Acétamido-2-méthoxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(acetylamino)-2-methoxy-, methyl ester [ACD/Index Name]
methyl 4-(acetylamino)-2-methoxybenzoate
Methyl 4-acetamido-2-methoxybenzoate [ACD/IUPAC Name]
Methyl-4-acetamido-2-methoxybenzoat [German] [ACD/IUPAC Name]
MFCD00065258 [MDL number]
[4093-29-2] [RN]
15366-62-8 [RN]
More...

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

W4UJW899BA [DBID]
CCRIS 4693 [DBID]
UNII:W4UJW899BA [DBID]
UNII-W4UJW899BA [DBID]
ZINC00036690 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 417.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.3±25.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 59.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.60
    ACD/KOC (pH 5.5): 175.67
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.60
    ACD/KOC (pH 7.4): 175.67
    Polar Surface Area: 65 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 184.4±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-006  (Modified Grain method)
    Subcooled liquid VP: 2.68E-005 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):  2063
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8660.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.620E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -10.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1575
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7337  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0372  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7395
   Biowin6 (MITI Non-Linear Model):   0.7604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0931
 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):  0.00357 Pa (2.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.0656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0294 
       Mackay model           :  0.0629 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1439 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.98
      Log Koc:  1.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.387 (BCF = 2.435)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.722E+008  hours   (1.551E+007 days)
    Half-Life from Model Lake : 4.061E+009  hours   (1.692E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.87e-005       5.69         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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