ChemSpider 2D Image | acetoaminophenol | C8H9NO2


  • Molecular FormulaC8H9NO2
  • Average mass151.163 Da
  • Monoisotopic mass151.063324 Da
  • ChemSpider ID11477

More details:

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

2-Acetamido phenol
2-Hydroxyanilid kyseliny octove [Czech]
614-80-2 [RN]
Acetamide, N-(2-hydroxyphenyl)- [ACD/Index Name]
N-(2-Hydroxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyphenyl)acetamide [ACD/IUPAC Name]
N-(2-Hydroxyphényl)acétamide [French] [ACD/IUPAC Name]

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

00340_FLUKA [DBID]
AI3-01928 [DBID]
AIDS019919 [DBID]
AIDS-019919 [DBID]
BRN 0607592 [DBID]
BRN 1210581 [DBID]
MFCD00002181 [DBID]
MLS000069599 [DBID]
NSC 3989 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 343.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 161.3±23.2 °C
Index of Refraction: 1.619
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.35
ACD/KOC (pH 5.5): 64.19
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 63.68
Polar Surface Area: 49 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 120.9±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) =  0.62
    Log Kow (Exper. database match) =  0.72
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-007  (Modified Grain method)
    MP  (exp database):  208 deg C
    Subcooled liquid VP: 6.12E-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):  1.82e+004
       log Kow used: 0.72 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  880 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3665e+005 mg/L
    Wat Sol (Exper. database match) =  880.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.672E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.72  (exp database)
  Log Kaw used:  -10.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0015
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8673  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4866
   Biowin6 (MITI Non-Linear Model):   0.5090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1124
 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):  0.00816 Pa (6.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000368 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0131 
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6761 E-12 cm3/molecule-sec
      Half-Life =     0.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.01
      Log Koc:  1.799 

 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: 0.72 (expkow database)

 Volatilization from Water:
    Henry LC:  6.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+009  hours   (4.672E+007 days)
    Half-Life from Model Lake : 1.223E+010  hours   (5.097E+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       1.69e-005       14.5         1000       
   Water     36.5            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 596 hr


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