ChemSpider 2D Image | 2-Nitrophenyl (2-methoxyphenoxy)acetate | C15H13NO6

2-Nitrophenyl (2-methoxyphenoxy)acetate

  • Molecular FormulaC15H13NO6
  • Average mass303.267 Da
  • Monoisotopic mass303.074280 Da
  • ChemSpider ID727693

More details:

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

(2-Méthoxyphénoxy)acétate de 2-nitrophényle [French] [ACD/IUPAC Name]
2-Nitrophenyl (2-methoxyphenoxy)acetate [ACD/IUPAC Name]
2-Nitrophenyl-(2-methoxyphenoxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-methoxyphenoxy)-, 2-nitrophenyl ester [ACD/Index Name]
(2-Methoxy-phenoxy)-acetic acid 2-nitro-phenyl ester
(2-Nitrophenyl) 2-(2-methoxyphenoxy)acetate
2-nitrophenyl 2-(2-methoxyphenoxy)acetate
496034-08-3 [RN]
acetic acid, (2-methoxyphenoxy)-, 2-nitrophenyl ester
MFCD03193884

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

AN-329/41306892 [DBID]
ZINC00358734 [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: 463.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 201.3±27.9 °C
    Index of Refraction: 1.581
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 119.14
    ACD/KOC (pH 5.5): 1065.73
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 119.14
    ACD/KOC (pH 7.4): 1065.73
    Polar Surface Area: 91 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 231.3±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 4.38E-006 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):  61.67
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -7.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7361
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4721
   Biowin6 (MITI Non-Linear Model):   0.1061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3329
 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):  0.000584 Pa (4.38E-006 mm Hg)
  Log Koa (Koawin est  ): 9.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00514 
       Octanol/air (Koa) model:  0.0021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4483 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1096
      Log Koc:  3.040 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.545E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.236  hours  
  Kb Half-Life at pH 7:       1.765  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.004 (BCF = 10.09)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.202E+006  hours   (9.176E+004 days)
    Half-Life from Model Lake : 2.402E+007  hours   (1.001E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.00504         12           1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.0999          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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