ChemSpider 2D Image | ETHYL 4-NITROPHENOXYACETATE | C10H11NO5

ETHYL 4-NITROPHENOXYACETATE

  • Molecular FormulaC10H11NO5
  • Average mass225.198 Da
  • Monoisotopic mass225.063721 Da
  • ChemSpider ID273130

More details:






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

(4-Nitrophénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
(4-Nitro-phenoxy)-acetic acid ethyl ester
19076-89-2 [RN]
Acetic acid, 2-(4-nitrophenoxy)-, ethyl ester [ACD/Index Name]
Ethyl (4-nitrophenoxy)acetate [ACD/IUPAC Name]
ETHYL 4-NITROPHENOXYACETATE
Ethyl-(4-nitrophenoxy)acetat [German] [ACD/IUPAC Name]
MFCD00024673 [MDL number]
(4-NITROPHENOXY) ACETIC ACID ETHYL ESTER
(4-nitrophenoxy)acetic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00681590 [DBID]
EU-0034658 [DBID]
MLS000564015 [DBID]
NSC211067 [DBID]
SMR000175845 [DBID]
ZINC00078019 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 349.5±17.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 158.7±22.9 °C
    Index of Refraction: 1.531
    Molar Refractivity: 55.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.84
    ACD/KOC (pH 5.5): 262.69
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 16.84
    ACD/KOC (pH 7.4): 262.69
    Polar Surface Area: 81 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 45.7±3.0 dyne/cm
    Molar Volume: 178.3±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) =  1.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  325.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  101.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.89E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000494 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):  299.6
           log Kow used: 1.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  231.92 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.81E-008  atm-m3/mole
       Group Method:   3.38E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.793E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.92  (KowWin est)
      Log Kaw used:  -5.940  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.860
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6414
       Biowin2 (Non-Linear Model)     :   0.9742
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6140  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7205  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5257
       Biowin6 (MITI Non-Linear Model):   0.2225
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5626
     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):  0.0659 Pa (0.000494 mm Hg)
      Log Koa (Koawin est  ): 7.860
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.55E-005 
           Octanol/air (Koa) model:  1.78E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00164 
           Mackay model           :  0.00363 
           Octanol/air (Koa) model:  0.00142 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   6.1154 E-12 cm3/molecule-sec
          Half-Life =     1.749 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    20.988 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  125
          Log Koc:  2.097 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
      Kb Half-Life at pH 8:       1.908  days   
      Kb Half-Life at pH 7:      19.076  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.781 (BCF = 6.039)
           log Kow used: 1.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.127E+004  hours   (1303 days)
        Half-Life from Model Lake : 3.412E+005  hours   (1.422E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.18  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.08  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       0.24            42           1000       
       Water     25.7            900          1000       
       Soil      74              1.8e+003     1000       
       Sediment  0.0907          8.1e+003     0          
         Persistence Time: 1.24e+003 hr
    
    
    
    
                        

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