ChemSpider 2D Image | 3-methylacetaminophen | C9H11NO2

3-methylacetaminophen

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID77007

More details:

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

16375-90-9 [RN]
3-methylacetaminophen
4-ACETAMIDO-2-METHYLPHENOL
Acetamide, N-(4-hydroxy-3-methylphenyl)- [ACD/Index Name]
N-(4-Hydroxy-3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methylphenyl)acetamide [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
3-Methyl-4-hydroxyacetanilide
4-amino-3,4-dipropyl-tetralin-6-ol
4-Hydroxy-3-methylacetanilide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 16600 [DBID]
NSC16600 [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: 368.7±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 176.8±24.6 °C
    Index of Refraction: 1.605
    Molar Refractivity: 47.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 0.73
    ACD/BCF (pH 5.5): 2.10
    ACD/KOC (pH 5.5): 59.25
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 2.10
    ACD/KOC (pH 7.4): 59.18
    Polar Surface Area: 49 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 137.2±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) =  0.82
    Log Kow (Exper. database match) =  0.79
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-006  (Modified Grain method)
    Subcooled liquid VP: 3.06E-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):  1.37e+004
       log Kow used: 0.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77140 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.300E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (exp database)
  Log Kaw used:  -10.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0495
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7614  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7860  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4781
   Biowin6 (MITI Non-Linear Model):   0.4546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3887
 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):  0.00408 Pa (3.06E-005 mm Hg)
  Log Koa (Koawin est  ): 11.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.0522 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.807 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6932 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0407 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.009 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.79 (expkow database)

 Volatilization from Water:
    Henry LC:  7.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+009  hours   (4.422E+007 days)
    Half-Life from Model Lake : 1.158E+010  hours   (4.824E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.66e-005       11.3         1000       
   Water     36.1            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

    Click to predict properties on the Chemicalize site


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