ChemSpider 2D Image | p-Acetanisidine | C9H11NO2

p-Acetanisidine

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID5622

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

4-(Acetylamino)anisole
4'-methoxyacetanilide
Acetamide, N-(4-methoxyphenyl)- [ACD/Index Name]
Acetanilide, 4'-methoxy-
N-(4-Methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
N-(p-Methoxyphenyl)acetamide
p-Acetanisidine
104-01-8 [RN]
More...

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

AE-641/00642037 [DBID]
AI3-00798 [DBID]
BRN 0387887 [DBID]
NSC 4687 [DBID]
NSC4687 [DBID]
ZINC00142828 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1482 (estimated with error: 89) NIST Spectra mainlib_373004, replib_6173, replib_64178, replib_21905
      1630 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; CAS no: 51661; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Staack, R.F.; Maurer, H.H., Toxicological detection of the new designer drug 1-(4-methoxyphenyl)piperazine and its metabolites in urine and differentiation from an intake of structurally related medicaments using gas chromatography-mass spectrometry, J. Chromatogr. B, 798, 2003, 333-342., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 8 min; Start time: 3 min; CAS no: 51661; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Maurer, H.H.; Tauvel, F.X.; Kraemer, T., Screening procedure for detection of non-steroidal anti-inflammatory drugs and their metabolites in urine as part of a systematic toxicological analysis procedure for acidic drugs and poisons by gas chromatography-mass spectrometry after extractive methylation, J. Anal. Toxicol., 25, 2001, 237-244.) NIST Spectra nist ri
    • Retention Index (Linear):

      1648 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 51661; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 345.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 162.8±23.2 °C
Index of Refraction: 1.558
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.09
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.37
ACD/KOC (pH 5.5): 115.89
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.37
ACD/KOC (pH 7.4): 115.90
Polar Surface Area: 38 Å2
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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