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ChemSpider 2D Image | Methyl 2-acetamidobenzoate | C10H11NO3

Methyl 2-acetamidobenzoate

  • Molecular FormulaC10H11NO3
  • Average mass193.199 Da
  • Monoisotopic mass193.073898 Da
  • ChemSpider ID16658

More details:






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

1VMR BVO1 [WLN]
220-318-5 [EINECS]
2719-08-6 [RN]
2-Acétamidobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(acetylamino)-, methyl ester [ACD/Index Name]
Methyl 2-acetamidobenzoate [ACD/IUPAC Name]
Methyl N-Acetylanthranilate
Methyl-2-acetamidobenzoat [German] [ACD/IUPAC Name]
MFCD00144760 [MDL number]
[2719-08-6]
More...

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

738C69YF2O [DBID]
A1089/0051131 [DBID]
EU-0084552 [DBID]
Maybridge1_003527 [DBID]
NSC 45919 [DBID]
NSC45919 [DBID]
PubChem Substance ID 24859066 [DBID]
UNII:738C69YF2O [DBID]
UNII-738C69YF2O [DBID]
ZINC00144268 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 376.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.4±23.2 °C
Index of Refraction: 1.566
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.57
ACD/KOC (pH 5.5): 213.10
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.57
ACD/KOC (pH 7.4): 213.10
Polar Surface Area: 55 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 160.4±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) =  1.73
    Log Kow (Exper. database match) =  1.65
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-006  (Modified Grain method)
    Subcooled liquid VP: 9.87E-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):  1847
       log Kow used: 1.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (exp database)
  Log Kaw used:  -8.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0399
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8582  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0034  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6414
   Biowin6 (MITI Non-Linear Model):   0.6899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1008
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0132 Pa (9.87E-005 mm Hg)
  Log Koa (Koawin est  ): 10.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.00675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00817 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.35 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3087 E-12 cm3/molecule-sec
      Half-Life =     2.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.23
      Log Koc:  1.261 

 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 = 0.570 (BCF = 3.72)
       log Kow used: 1.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.045E+007  hours   (8.52E+005 days)
    Half-Life from Model Lake : 2.231E+008  hours   (9.294E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000819        59.6         1000       
   Water     27.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 669 hr




                    

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