ChemSpider 2D Image | 2-(4-Nitrophenoxy)ethyl [3-(3-methylbutoxy)phenoxy]acetate | C21H25NO7

2-(4-Nitrophenoxy)ethyl [3-(3-methylbutoxy)phenoxy]acetate

  • Molecular FormulaC21H25NO7
  • Average mass403.426 Da
  • Monoisotopic mass403.163116 Da
  • ChemSpider ID2512294

More details:






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

[3-(3-Méthylbutoxy)phénoxy]acétate de 2-(4-nitrophénoxy)éthyle [French] [ACD/IUPAC Name]
2-(4-Nitrophenoxy)ethyl [3-(3-methylbutoxy)phenoxy]acetate [ACD/IUPAC Name]
2-(4-Nitrophenoxy)ethyl-[3-(3-methylbutoxy)phenoxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[3-(3-methylbutoxy)phenoxy]-, 2-(4-nitrophenoxy)ethyl ester [ACD/Index Name]
2-(4-nitrophenoxy)ethyl 2-(3-(isopentyloxy)phenoxy)acetate
2-(4-nitrophenoxy)ethyl 2-[3-(3-methylbutoxy)phenoxy]acetate
392235-67-5 [RN]

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

ZINC04071108 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 540.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 203.1±27.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.48
    ACD/BCF (pH 5.5): 1502.84
    ACD/KOC (pH 5.5): 6540.82
    ACD/LogD (pH 7.4): 4.48
    ACD/BCF (pH 7.4): 1502.84
    ACD/KOC (pH 7.4): 6540.82
    Polar Surface Area: 100 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 337.1±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) =  5.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  486.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  206.11  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.43E-010  (Modified Grain method)
        Subcooled liquid VP: 6.15E-008 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):  0.04877
           log Kow used: 5.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.013498 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.24E-011  atm-m3/mole
       Group Method:   1.73E-008  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  8.087E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.14  (KowWin est)
      Log Kaw used:  -9.038  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.178
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8204
       Biowin2 (Non-Linear Model)     :   0.9963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1039  (months      )
       Biowin4 (Primary Survey Model) :   3.6176  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5167
       Biowin6 (MITI Non-Linear Model):   0.1128
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3694
     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):  8.2E-006 Pa (6.15E-008 mm Hg)
      Log Koa (Koawin est  ): 14.178
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.366 
           Octanol/air (Koa) model:  37 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.93 
           Mackay model           :  0.967 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 224.3615 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.572 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  6.402E+004
          Log Koc:  4.806 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  9.160E+000  L/mol-sec
      Kb Half-Life at pH 8:      21.018  hours  
      Kb Half-Life at pH 7:       8.758  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.255 (BCF = 1799)
           log Kow used: 5.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.25E+007  hours   (2.187E+006 days)
        Half-Life from Model Lake : 5.727E+008  hours   (2.386E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              81.68  percent
        Total biodegradation:        0.70  percent
        Total sludge adsorption:    80.97  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       0.00158         1.14         1000       
       Water     5.75            1.44e+003    1000       
       Soil      70.5            2.88e+003    1000       
       Sediment  23.7            1.3e+004     0          
         Persistence Time: 3.55e+003 hr
    
    
    
    
                        

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