ChemSpider 2D Image | Methyl (2-carbamoylphenoxy)acetate | C10H11NO4

Methyl (2-carbamoylphenoxy)acetate

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID2052459

More details:

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

(2-Carbamoylphénoxy)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-(aminocarbonyl)phenoxy]-, methyl ester [ACD/Index Name]
Methyl (2-carbamoylphenoxy)acetate [ACD/IUPAC Name]
Methyl-(2-carbamoylphenoxy)acetat [German] [ACD/IUPAC Name]
(2-Carbamoyl-phenoxy)-acetic acid methyl ester
90922-64-8 [RN]
95%
AC1MCKU4
acetic acid, [2-(aminocarbonyl)phenoxy], methyl ester
acetic acid, [2-(aminocarbonyl)phenoxy]-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000557402 [DBID]
SMR000148319 [DBID]
ZINC03882369 [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: 358.1±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 183.6±18.7 °C
    Index of Refraction: 1.540
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.14
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.15
    ACD/KOC (pH 5.5): 38.51
    ACD/LogD (pH 7.4): 0.38
    ACD/BCF (pH 7.4): 1.15
    ACD/KOC (pH 7.4): 38.51
    Polar Surface Area: 79 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 168.6±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-006  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  5.54e+004
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1642
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7647  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0574  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8381
   Biowin6 (MITI Non-Linear Model):   0.8880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1828
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5867 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0302 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.69
      Log Koc:  1.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.452E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.802  days   
  Kb Half-Life at pH 7:      18.017  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.832E+008  hours   (1.597E+007 days)
    Half-Life from Model Lake :  4.18E+009  hours   (1.742E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.3e-005        10.9         1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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