ChemSpider 2D Image | 4-(dimethylamino)phenylacetic acid | C10H13NO2

4-(dimethylamino)phenylacetic acid

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID134153

More details:






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

[4-(Dimethylamino)phenyl]acetic acid [ACD/IUPAC Name]
[4-(Dimethylamino)phenyl]essigsäure [German] [ACD/IUPAC Name]
17078-28-3 [RN]
4-(dimethylamino)phenylacetic acid
Acide [4-(diméthylamino)phényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-(dimethylamino)- [ACD/Index Name]
(4-(dimethylamino)phenyl)acetic acid
[17078-28-3]
'17078-28-3
2-(4-(Dimethylamino)phenyl)acetic acid
More...

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

MFCD00075591 [DBID]
374032_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09720]
    • Safety:

      20/21/22 Novochemy [NC-09720]
      20/21/36/37/39 Novochemy [NC-09720]
      GHS07; GHS09 Novochemy [NC-09720]
      H332; H403 Novochemy [NC-09720]
      IRRITANT Matrix Scientific 082077
      P332+P313; P305+P351+P338 Novochemy [NC-09720]
      R22 Novochemy [NC-09720]
      Warning Novochemy [NC-09720]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 328.8±17.0 °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: 152.7±20.9 °C
Index of Refraction: 1.582
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.17
ACD/KOC (pH 5.5): 18.03
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 154.9±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000234  (Modified Grain method)
    Subcooled liquid VP: 0.00103 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):  5863
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22665 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 :   7.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.412E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -7.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5843
   Biowin2 (Non-Linear Model)     :   0.3684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8381  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2533
   Biowin6 (MITI Non-Linear Model):   0.1236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7147
 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):  0.137 Pa (0.00103 mm Hg)
  Log Koa (Koawin est  ): 9.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-005 
       Octanol/air (Koa) model:  0.000348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000788 
       Mackay model           :  0.00174 
       Octanol/air (Koa) model:  0.0271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7501 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.2
      Log Koc:  1.086 

 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: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+006  hours   (4.646E+004 days)
    Half-Life from Model Lake : 1.216E+007  hours   (5.068E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0132          1.26         1000       
   Water     28.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 627 hr




                    

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