ChemSpider 2D Image | (4-Acetamidophenoxy)acetic acid | C10H11NO4

(4-Acetamidophenoxy)acetic acid

  • Molecular FormulaC10H11NO4
  • Average mass209.199 Da
  • Monoisotopic mass209.068802 Da
  • ChemSpider ID91661

More details:

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

(4-Acetamidophenoxy)acetic acid [ACD/IUPAC Name]
(4-Acetamidophenoxy)essigsäure [German] [ACD/IUPAC Name]
(4-Acetylamino-phenoxy)-acetic acid
Acetic acid, 2-[4-(acetylamino)phenoxy]- [ACD/Index Name]
Acide (4-acétamidophénoxy)acétique [French] [ACD/IUPAC Name]
MFCD01242445 [MDL number]
(4-acetamidophenoxy)aceticacid
[39149-13-8] [RN]
[4-(acetylamino)phenoxy]acetic acid
[4-(acetylamino)phenoxy]acetic acid|acetic acid, [4-(acetylamino)phenoxy]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-087/36965005 [DBID]
ChemDiv2_002314 [DBID]
EU-0086488 [DBID]
NSC 519725 [DBID]
NSC519725 [DBID]
ZERO/006248 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.8±23.2 °C
Index of Refraction: 1.593
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 157.7±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-007  (Modified Grain method)
    Subcooled liquid VP: 4.23E-006 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):  1.668e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.129E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -12.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0627
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9891  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6755
   Biowin6 (MITI Non-Linear Model):   0.6811
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1977
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000564 Pa (4.23E-006 mm Hg)
  Log Koa (Koawin est  ): 12.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00532 
       Octanol/air (Koa) model:  0.841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1442 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.411E+010  hours   (1.838E+009 days)
    Half-Life from Model Lake : 4.812E+011  hours   (2.005E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       5.56e-007       15.9         1000       
   Water     37.6            360          1000       
   Soil      62.3            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

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