ChemSpider 2D Image | N-(4-Ethoxyphenyl)(2-~13~C)acetamide | C913CH13NO2

N-(4-Ethoxyphenyl)(2-13C)acetamide

  • Molecular FormulaC913CH13NO2
  • Average mass180.208 Da
  • Monoisotopic mass180.097977 Da
  • ChemSpider ID8758898
  • Non-standard isotope - Non-standard isotope


More details:






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

Acetamide-2-13C, N-(4-ethoxyphenyl)- [ACD/Index Name]
N-(4-Ethoxyphenyl)(2-13C)acetamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)(2-13C)acetamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)(2-13C)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.549
Molar Refractivity: 51.8±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: 20.5±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 163.0±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) =  1.67
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    MP  (exp database):  137.5 deg C
    VP  (exp database):  6.92E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 8.97E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2485
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  766 mg/L (25 deg C)
        Exper. Ref:  SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1348.7 mg/L
    Wat Sol (Exper. database match) =  766.00
       Exper. Ref:  SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-010  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.13E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -8.060  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.640
      Log Koa (experimental database):  9.590

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0043
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6908  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5839
   Biowin6 (MITI Non-Linear Model):   0.6246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0687
 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):  0.0012 Pa (8.97E-006 mm Hg)
  Log Koa (Exp database): 9.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.000955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0831 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.071 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5246 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.03
      Log Koc:  1.699 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  3.68E+006  hours   (1.533E+005 days)
    Half-Life from Model Lake : 4.014E+007  hours   (1.673E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.00239         14.6         1000       
   Water     31.4            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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