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ChemSpider 2D Image | Amino(4-methoxyphenyl)acetic acid | C9H11NO3

Amino(4-methoxyphenyl)acetic acid

  • Molecular FormulaC9H11NO3
  • Average mass181.189 Da
  • Monoisotopic mass181.073898 Da
  • ChemSpider ID233259

More details:






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

Acide amino(4-méthoxyphényl)acétique [French] [ACD/IUPAC Name]
Amino(4-methoxyphenyl)acetic acid [ACD/IUPAC Name]
Amino(4-methoxyphenyl)essigsäure [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-amino-4-methoxy- [ACD/Index Name]
( inverted exclamation markA)-4-Methoxyphenyl glycine
(��)-4-Methoxyphenyl glycine
(?)-4-Methoxyphenyl glycine
(±)-4-methoxyphenyl glycine
(±)-4-Methoxyphenyl glycine
(±)-METHOXYPHENYL GLYCIN
More...

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

NSC101476 [DBID]
NSC154924 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27443]
    • Safety:

      20/21/22 Novochemy [NC-27443]
      20/21/36/37/39 Novochemy [NC-27443]
      GHS07; GHS09 Novochemy [NC-27443]
      H332; H403 Novochemy [NC-27443]
      P309+P311; P211; P242 Novochemy [NC-27443]
      R22 Novochemy [NC-27443]
      Warning Novochemy [NC-27443]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 159.1±26.5 °C
Index of Refraction: 1.569
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 145.3±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  1.29e+004
       log Kow used: -1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5379.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.977E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -9.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0197
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1297  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6063
   Biowin6 (MITI Non-Linear Model):   0.5572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9500
 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):  0.000856 Pa (6.42E-006 mm Hg)
  Log Koa (Koawin est  ): 7.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  2.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.00182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7585 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.63
      Log Koc:  1.373 

 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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+008  hours   (6.115E+006 days)
    Half-Life from Model Lake : 1.601E+009  hours   (6.671E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000161        4.16         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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