ChemSpider 2D Image | Methyl (4-hydroxy-3-nitrophenyl)acetate | C9H9NO5

Methyl (4-hydroxy-3-nitrophenyl)acetate

  • Molecular FormulaC9H9NO5
  • Average mass211.171 Da
  • Monoisotopic mass211.048065 Da
  • ChemSpider ID1215110

More details:

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

(4-Hydroxy-3-nitrophényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-3-nitro-, methyl ester [ACD/Index Name]
Methyl (4-hydroxy-3-nitrophenyl)acetate [ACD/IUPAC Name]
Methyl-(4-hydroxy-3-nitrophenyl)acetat [German] [ACD/IUPAC Name]
[61873-93-6] [RN]
2,3-Dimethyl-3-heptanol [ACD/IUPAC Name]
2,3-Dimethylheptan-3-ol
4-(2-Methoxy-2-oxoethyl)-2-nitrophenol
4-(2-Methoxy-2-oxoethyl)-2-nitrophenol, 2-Hydroxy-5-(2-methoxy-2-oxoethyl)nitrobenzene
4-(2-Methoxy-2-oxoethyl)-2-nitrophenol; 2-Hydroxy-5-(2-methoxy-2-oxoethyl)nitrobenzene
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 327.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 151.9±23.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 50.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.87
    ACD/BCF (pH 5.5): 15.21
    ACD/KOC (pH 5.5): 240.92
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 3.28
    ACD/KOC (pH 7.4): 52.02
    Polar Surface Area: 92 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 152.5±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-006  (Modified Grain method)
    Subcooled liquid VP: 7.25E-005 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):  756.2
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  847.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2736
   Biowin6 (MITI Non-Linear Model):   0.0582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3869
 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):  0.00967 Pa (7.25E-005 mm Hg)
  Log Koa (Koawin est  ): 8.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00031 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0111 
       Mackay model           :  0.0242 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9429 E-12 cm3/molecule-sec
      Half-Life =     2.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.1
      Log Koc:  2.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.837 (BCF = 6.871)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.624E+004  hours   (1927 days)
    Half-Life from Model Lake : 5.046E+005  hours   (2.102E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.163           51.9         1000       
   Water     23.8            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.0917          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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