ChemSpider 2D Image | 2-Acetamido-4-cresol | C9H11NO2

2-Acetamido-4-cresol

  • Molecular FormulaC9H11NO2
  • Average mass165.189 Da
  • Monoisotopic mass165.078979 Da
  • ChemSpider ID258186

More details:

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

228-934-6 [EINECS]
2-Acetamido-4-cresol
2-Acetamido-4-methyl phenol
6375-17-3 [RN]
6'-HYDROXY-M-ACETOTOLUIDIDE
Acetamide, N-(2-hydroxy-5-methylphenyl)- [ACD/Index Name]
N-(2-Hydroxy-5-methylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Hydroxy-5-methylphenyl)acetamide [ACD/IUPAC Name]
N-(2-Hydroxy-5-méthylphényl)acétamide [French] [ACD/IUPAC Name]
[6375-17-3] [RN]
More...

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

MFCD00020183 [DBID]
AIDS019922 [DBID]
AIDS-019922 [DBID]
CCRIS 4693 [DBID]
F6UA9CWA0G [DBID]
NSC 158415 [DBID]
NSC158415 [DBID]
ZINC00164616 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B20630
      36/37/38 Alfa Aesar B20630
      H315-H319-H335 Alfa Aesar B20630
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20630
      Warning Alfa Aesar B20630
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20630

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 336.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 157.3±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: 1.18
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.18
ACD/KOC (pH 5.5): 112.97
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.16
ACD/KOC (pH 7.4): 112.42
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) =  1.17

 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):  6530
       log Kow used: 1.17 (estimated)
       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]:  9.020E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -10.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.708
      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  ): 11.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000735 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0259 
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  0.909 

 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 = 0.198 (BCF = 1.579)
       log Kow used: 1.17 (estimated)

 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:               1.91  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       1.6e-005        11.3         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr

Click to predict properties on the Chemicalize site


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