ChemSpider 2D Image | MFCD00084017 | C813CH11NO2

MFCD00084017

  • Molecular FormulaC813CH11NO2
  • Average mass166.182 Da
  • Monoisotopic mass166.082336 Da
  • ChemSpider ID7969693

  • Non-standard isotope - Non-standard isotope

More details:

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

72156-70-8 [RN]
Acetamide, N-[4-(methyl-13C-oxy)phenyl]- [ACD/Index Name]
methacetin methoxy-C-13
Methacetin-(methoxy-13C)
MFCD00084017
N-(4-Methoxy-13C-phenyl)acetamide
N-[4-(Methoxy-13C)phenyl]acetamide
N-{4-[(13C)Methyloxy]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(13C)Methyloxy]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(13C)Méthyloxy]phényl}acétamide [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6RR3G0X81D [DBID]
425931_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). ChEBI CHEBI:139355
      A <smallsup>13</smallsup>C-modified compound that is methacetin which has <smallsup>13</smallsup>C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolis ed in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO<smallsub>2</smallsub>. Administering methacetin-(methoxy-< smallsup>13</smallsup>C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the <smallsup>13</smallsup>CO<smallsub>2</smallsub> in the b reath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). ChEBI CHEBI:139355
      A 13C-modified compound that is methacetin which has 13C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolis; ed in the liver, being dealkylated by he patic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-13C) to a patient enables the liver (cytochrome P-450 1A2) fun ction to be determined quickly and precisely by measuring the 13CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:139355

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 146.5±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) =  1.18
    Log Kow (Exper. database match) =  1.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-005  (Modified Grain method)
    MP  (exp database):  131 deg C
    BP  (exp database):  335 deg C
    Subcooled liquid VP: 0.000298 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):  8546
       log Kow used: 1.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.51e+004 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4281 mg/L
    Wat Sol (Exper. database match) =  15100.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.587E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (exp database)
  Log Kaw used:  -7.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0110
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7218  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8920  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5762
   Biowin6 (MITI Non-Linear Model):   0.6189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0946
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 8.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.000176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1808 E-12 cm3/molecule-sec
      Half-Life =     0.878 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.13
      Log Koc:  1.433 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.093 (BCF = 1.239)
       log Kow used: 1.03 (expkow database)

 Volatilization from Water:
    Henry LC:  3.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+006  hours   (8.59E+004 days)
    Half-Life from Model Lake : 2.249E+007  hours   (9.371E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00471         21.1         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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