ChemSpider 2D Image | Ethyl p-aminophenylacetate | C10H13NO2

Ethyl p-aminophenylacetate

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID195773

More details:

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

(4-Aminophényl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Aminophenylacetic acid ethyl ester
5438-70-0 [RN]
Acetic acid, (p-aminophenyl)-, ethyl ester
Benzeneacetic acid, 4-amino-, ethyl ester [ACD/Index Name]
Ethyl (4-aminophenyl)acetate [ACD/IUPAC Name]
Ethyl 2-(4-Aminophenyl)Acetate
ethyl 2-(4-aminophenyl)ethanoate
Ethyl p-aminophenylacetate
Ethyl-(4-aminophenyl)acetat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5H8CFU7GNP [DBID]
MFCD00017569 [DBID]
CCRIS 4693 [DBID]
NSC136530 [DBID]
NSC14373 [DBID]
UNII:5H8CFU7GNP [DBID]
UNII-5H8CFU7GNP [DBID]
ZINC00157293 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 149.4±17.9 °C
Index of Refraction: 1.547
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.01
ACD/KOC (pH 5.5): 162.91
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.01
ACD/KOC (pH 7.4): 180.98
Polar Surface Area: 52 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 161.0±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000815  (Modified Grain method)
    Subcooled liquid VP: 0.0025 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):  2144
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3424.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.964E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -6.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6573
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.3490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1730
 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):  0.333 Pa (0.0025 mm Hg)
  Log Koa (Koawin est  ): 8.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  4.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000325 
       Mackay model           :  0.000719 
       Octanol/air (Koa) model:  0.00322 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9709 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.92
      Log Koc:  1.845 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.574 (BCF = 3.753)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+005  hours   (4919 days)
    Half-Life from Model Lake : 1.288E+006  hours   (5.366E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0487          2.27         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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