ChemSpider 2D Image | Acetanilide | C8H9NO

Acetanilide

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID880

More details:



Featured data source



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

Acetanilide [Wiki]
103-84-4 [RN]
239-928-8 [EINECS]
Acetamide, N-phenyl- [ACD/Index Name]
acetamidobenzene
Acetylaniline
Aniline, N-acetyl-
Antifebrin
N-Acetylaniline
N-Phenylacetamid [German] [ACD/IUPAC Name]
More...

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

00400_FLUKA [DBID]
00401_FLUKA [DBID]
112933_SIAL [DBID]
397229_ALDRICH [DBID]
397237_ALDRICH [DBID]
AH-034/32461060 [DBID]
AI3-01045 [DBID]
AIDS019028 [DBID]
AIDS-019028 [DBID]
C02558 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      grey or white powder or flakes Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, caustics, alkalies. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 800 mg kg-1 , ORL-MUS LD50 1210 mg kg-1 , IPR-RBT LD50 540 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A14361
      26-36/37 Alfa Aesar A14361
      26-36/37-60 Alfa Aesar A14361
      GHS07 Biosynth Q-200579
      H302; H315; H319; H335 Biosynth Q-200579
      H302-H315-H319-H335 Alfa Aesar A14361
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200579
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14361
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14361
      Warning Biosynth Q-200579
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14361
    • Compound Source:

      synthetic Microsource [01501173]
  • Gas Chromatography
    • Retention Index (Kovats):

      1293 (estimated with error: 83) NIST Spectra mainlib_63771, replib_235739, replib_291126, replib_379483
    • Retention Index (Normal Alkane):

      1362 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103844; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103844; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1358 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 103844; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      1365.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 110 C; End T: 290 C; End time: 6.5 min; Start time: 1 min; CAS no: 103844; Active phase: Ultra-2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Watts, V.W.; Simonick, T.F., A retention index library for commonly encountered drugs and metabolites using tri-n-alkylamines as reference compounds, nitrogen-phosphorus detectors, and dual capillary chromatography, J. Anal. Toxicol., 11, 1987, 210-214.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 254.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 145.6±11.9 °C
Index of Refraction: 1.519
Molar Refractivity: 40.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 38.08
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 38.31
Polar Surface Area: 33 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 133.7±7.0 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) =  1.10
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000207  (Modified Grain method)
    MP  (exp database):  114.3 deg C
    BP  (exp database):  304 deg C
    VP  (exp database):  2.00E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00153 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):  8958
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6390 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7444.1 mg/L
    Wat Sol (Exper. database match) =  6390.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.57E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.110E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -6.643  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0214
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.5323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0703
 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):  0.204 Pa (0.00153 mm Hg)
  Log Koa (Koawin est  ): 7.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-005 
       Octanol/air (Koa) model:  1.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000531 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5185 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.11
      Log Koc:  1.581 

 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 = 0.193 (BCF = 1.56)
       log Kow used: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  5.57E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.222E+005  hours   (5092 days)
    Half-Life from Model Lake : 1.333E+006  hours   (5.555E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.116           20.5         1000       
   Water     33.6            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr




                    

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