ChemSpider 2D Image | 5-(4-Nitrophenoxy)-1,3-benzodioxole | C13H9NO5

5-(4-Nitrophenoxy)-1,3-benzodioxole

  • Molecular FormulaC13H9NO5
  • Average mass259.214 Da
  • Monoisotopic mass259.048065 Da
  • ChemSpider ID3159498

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

1,3-Benzodioxole, 5-(4-nitrophenoxy)- [ACD/Index Name]
5-(4-Nitrophenoxy)-1,3-benzodioxol [German] [ACD/IUPAC Name]
5-(4-Nitrophenoxy)-1,3-benzodioxole [ACD/IUPAC Name]
5-(4-Nitrophénoxy)-1,3-benzodioxole [French] [ACD/IUPAC Name]
1,3-benzodioxole, 5-(4-nitrophenoxy)
294856-47-6 [RN]
4-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxy)-1-nitrobenzene
5-(4-nitrophenoxy)-1,3-benzodioxole|1,3-benzodioxole, 5-(4-nitrophenoxy)-
5-(4-Nitro-phenoxy)-benzo[1,3]dioxole
5-(4-Nitrophenoxy)benzo[d][1,3]dioxole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4081/0173920 [DBID]
ZINC04691418 [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: 378.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 170.6±29.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.10
    ACD/KOC (pH 5.5): 1460.90
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 185.10
    ACD/KOC (pH 7.4): 1460.90
    Polar Surface Area: 74 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 183.0±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-006  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  3.778
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-010  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.931E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -7.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7148
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2824  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5967  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4163
   Biowin6 (MITI Non-Linear Model):   0.0898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3680
 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):  0.00259 Pa (1.94E-005 mm Hg)
  Log Koa (Koawin est  ): 11.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.0946 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0402 
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3610 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4057
      Log Koc:  3.608 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.325 (BCF = 211.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.25  hours   (1.344 days)
    Half-Life from Model Lake :      486.8  hours   (20.28 days)

 Removal In Wastewater Treatment:
    Total removal:              28.00  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.50  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           6.69         1000       
   Water     15.3            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  3.07            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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