ChemSpider 2D Image | Methyl 3-[(aminooxy)methyl]-4-hydroxybenzoate | C9H11NO4

Methyl 3-[(aminooxy)methyl]-4-hydroxybenzoate

  • Molecular FormulaC9H11NO4
  • Average mass197.188 Da
  • Monoisotopic mass197.068802 Da
  • ChemSpider ID168158

More details:

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

3-((Aminooxy)methyl)-4-hydroxybenzoic acid methyl ester
3-[(Aminooxy)méthyl]-4-hydroxybenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(aminooxy)methyl]-4-hydroxy-, methyl ester [ACD/Index Name]
Methyl 3-[(aminooxy)methyl]-4-hydroxybenzoate [ACD/IUPAC Name]
Methyl-3-[(aminooxy)methyl]-4-hydroxybenzoat [German] [ACD/IUPAC Name]
2-hydroxy-5-carbomethoxybenzyloxyamine
2-hydroxy-5-carbo-methoxybenzyloxyamine
38573-39-6 [RN]
Gyki 11.121

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 197.0±27.3 °C
Index of Refraction: 1.573
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.22
ACD/KOC (pH 5.5): 79.76
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.80
ACD/KOC (pH 7.4): 69.27
Polar Surface Area: 82 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 152.1±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  1.313e+004
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69541 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9437
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9600  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8319  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5028
   Biowin6 (MITI Non-Linear Model):   0.5057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7155
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 12.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  1.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5706 E-12 cm3/molecule-sec
      Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  739.9
      Log Koc:  2.869 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.465E-002  L/mol-sec
  Kb Half-Life at pH 8:     325.448  days   
  Kb Half-Life at pH 7:       8.910  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.307 (BCF = 2.029)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.851E+009  hours   (2.855E+008 days)
    Half-Life from Model Lake : 7.474E+010  hours   (3.114E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       2.6e-006        7.43         1000       
   Water     31.5            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 633 hr

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