ChemSpider 2D Image | Amino(4-formyl-3-hydroxyphenyl)acetic acid | C9H9NO4

Amino(4-formyl-3-hydroxyphenyl)acetic acid

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID38813

More details:

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

Acide amino(4-formyl-3-hydroxyphényl)acétique [French] [ACD/IUPAC Name]
Amino(4-formyl-3-hydroxyphenyl)acetic acid [ACD/IUPAC Name]
Amino(4-formyl-3-hydroxyphenyl)essigsäure [German] [ACD/IUPAC Name]
Benzeneacetic acid, α-amino-4-formyl-3-hydroxy- [ACD/Index Name]
125279-81-4 [RN]
57784-96-0 [RN]
78548-02-4 [RN]
Forphenicine
MFCD01733138
α-Amino-4-formyl-3-hydroxybenzeneacetic acid

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

BRN 5008292 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 419.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 207.5±28.7 °C
Index of Refraction: 1.678
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -2.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 80.4±3.0 dyne/cm
Molar Volume: 131.4±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-010  (Modified Grain method)
    Subcooled liquid VP: 7.61E-007 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):  4.768e+004
       log Kow used: -1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1069e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.147E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -11.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2816
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2356  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2313  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8365
   Biowin6 (MITI Non-Linear Model):   0.8315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1502
 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):  0.000101 Pa (7.61E-007 mm Hg)
  Log Koa (Koawin est  ): 10.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.00352 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.516 
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  0.22 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1070 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.61 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.84
      Log Koc:  1.035 

 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: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.763E+010  hours   (1.151E+009 days)
    Half-Life from Model Lake : 3.015E+011  hours   (1.256E+010 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       2.47e-006       3.29         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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