ChemSpider 2D Image | 3-Methoxy-4-hydroxyhippuric acid | C10H11NO5

3-Methoxy-4-hydroxyhippuric acid

  • Molecular FormulaC10H11NO5
  • Average mass225.198 Da
  • Monoisotopic mass225.063721 Da
  • ChemSpider ID2340857

More details:






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

3-Methoxy-4-hydroxyhippuric acid [Wiki]
Glycine, N-(4-hydroxy-3-methoxybenzoyl)- [ACD/Index Name]
N-(4-Hydroxy-3-methoxybenzoyl)glycin [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methoxybenzoyl)glycine [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthoxybenzoyl)glycine [French] [ACD/IUPAC Name]
[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid
1212-04-0 [RN]
2-[(4-hydroxy-3-methoxybenzoyl)amino]acetic acid
2-[(4-hydroxy-3-methoxyphenyl)formamido]acetic acid
4-HYDROXY-3-METHOXYBENZOYLGLYCINE
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 470.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.6±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -2.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 163.3±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-009  (Modified Grain method)
    Subcooled liquid VP: 9.9E-008 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):  4.757e+004
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -15.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1709
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0102  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2306  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6839
   Biowin6 (MITI Non-Linear Model):   0.6604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3738
 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):  1.32E-005 Pa (9.9E-008 mm Hg)
  Log Koa (Koawin est  ): 15.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1413 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.92 (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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+014  hours   (8.245E+012 days)
    Half-Life from Model Lake : 2.159E+015  hours   (8.995E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.28e-009       7.1          1000       
   Water     38.7            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr




                    

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