ChemSpider 2D Image | Ethyl (4-chloro-2-nitrophenoxy)acetate | C10H10ClNO5

Ethyl (4-chloro-2-nitrophenoxy)acetate

  • Molecular FormulaC10H10ClNO5
  • Average mass259.643 Da
  • Monoisotopic mass259.024750 Da
  • ChemSpider ID212837

More details:

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

(4-Chloro-2-nitrophénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(4-chloro-2-nitrophenoxy)-, ethyl ester [ACD/Index Name]
Ethyl (4-chloro-2-nitrophenoxy)acetate [ACD/IUPAC Name]
ethyl 2-(4-chloro-2-nitrophenoxy)acetate
Ethyl-(4-chlor-2-nitrophenoxy)acetat [German] [ACD/IUPAC Name]
108274-38-0 [RN]
344443-67-0 [RN]
acetic acid, (4-chloro-2-nitrophenoxy), ethyl ester
acetic acid, (4-chloro-2-nitrophenoxy)-, ethyl ester
ethyl(4-chloro-2-nitrophenoxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC53216 [DBID]
ZINC01684382 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 362.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 172.8±23.7 °C
    Index of Refraction: 1.544
    Molar Refractivity: 60.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.82
    ACD/KOC (pH 5.5): 570.96
    ACD/LogD (pH 7.4): 2.54
    ACD/BCF (pH 7.4): 49.82
    ACD/KOC (pH 7.4): 570.96
    Polar Surface Area: 81 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 190.2±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  54.61
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-008  atm-m3/mole
   Group Method:   2.87E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -6.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.7550
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4211
   Biowin6 (MITI Non-Linear Model):   0.0701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2557
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 8.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2126 E-12 cm3/molecule-sec
      Half-Life =     2.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.469 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.7
      Log Koc:  2.315 

 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 = 1.277 (BCF = 18.93)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.536E+004  hours   (1890 days)
    Half-Life from Model Lake :  4.95E+005  hours   (2.062E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.152           60.9         1000       
   Water     16.1            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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