ChemSpider 2D Image | p-pentyloxynitrobenzene | C11H15NO3

p-pentyloxynitrobenzene

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID110150

More details:

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

1-Nitro-4-(pentyloxy)benzene [ACD/IUPAC Name]
1-Nitro-4-(pentyloxy)benzène [French] [ACD/IUPAC Name]
1-Nitro-4-(pentyloxy)benzol [German] [ACD/IUPAC Name]
4-Nitrophenyl pentyl ether
63469-11-4 [RN]
Benzene, 1-nitro-4-(pentyloxy)- [ACD/Index Name]
n-Pent-1-yl 4-nitrophenyl ether
p-Nitrophenyl Pentyl Ether
p-pentyloxynitrobenzene
1-NITRO-4-(PENTYLOXY)BENZENE|1-NITRO-4-(PENTYLOXY)BENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1663 (estimated with error: 89) NIST Spectra mainlib_135493

    • Retention Index (Normal Alkane):

      1732.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.82 m; Column type: Packed; CAS no: 63469114; Active phase: SP-2100; Carrier gas: N2; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Faas, L.F.; Moore, J.C., Determination of Pentachlorophenol in Marine Biota and Sea Water by Gas-Liquid Chromatography and High-Pressure Liquid Chromatography, J. Agric. Food Chem., 27(3), 1979, 554-557.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 322.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 136.8±22.4 °C
Index of Refraction: 1.518
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 432.92
ACD/KOC (pH 5.5): 2683.75
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 432.92
ACD/KOC (pH 7.4): 2683.75
Polar Surface Area: 55 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 191.3±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000273  (Modified Grain method)
    Subcooled liquid VP: 0.00123 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):  8.134
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-006  atm-m3/mole
   Group Method:   1.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.241E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -3.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5832
   Biowin2 (Non-Linear Model)     :   0.8349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7837  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.0849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1250
 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):  0.164 Pa (0.00123 mm Hg)
  Log Koa (Koawin est  ): 7.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00066 
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.000889 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4454 E-12 cm3/molecule-sec
      Half-Life =     0.650 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1572
      Log Koc:  3.196 

 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 = 2.269 (BCF = 185.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.613  hours
    Half-Life from Model Lake :      204.3  hours   (8.514 days)

 Removal In Wastewater Treatment:
    Total removal:              28.39  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    23.21  percent
    Total to Air:                4.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             15.6         1000       
   Water     19.7            360          1000       
   Soil      76.8            720          1000       
   Sediment  1.85            3.24e+003    0          
     Persistence Time: 446 hr

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