ChemSpider 2D Image | p-hexyloxy nitro benzene | C12H17NO3

p-hexyloxy nitro benzene

  • Molecular FormulaC12H17NO3
  • Average mass223.268 Da
  • Monoisotopic mass223.120850 Da
  • ChemSpider ID76602

More details:






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

1-(Hexyloxy)-4-nitrobenzene [ACD/IUPAC Name]
1-(Hexyloxy)-4-nitrobenzène [French] [ACD/IUPAC Name]
1-(Hexyloxy)-4-nitrobenzol [German] [ACD/IUPAC Name]
Benzene, 1-(hexyloxy)-4-nitro- [ACD/Index Name]
Ether, hexyl p-nitrophenyl
Hexyl 4-nitrophenyl ether
p-hexyloxy nitro benzene
15440-98-9 [RN]
15527-80-7 [RN]
1-Hexyloxy-4-nitrobenzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 337.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 138.4±22.4 °C
Index of Refraction: 1.515
Molar Refractivity: 62.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1046.89
ACD/KOC (pH 5.5): 5049.46
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1046.89
ACD/KOC (pH 7.4): 5049.46
Polar Surface Area: 55 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 207.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000592 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):  2.612
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-006  atm-m3/mole
   Group Method:   1.94E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -3.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5766
   Biowin2 (Non-Linear Model)     :   0.8056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7634  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3359
   Biowin6 (MITI Non-Linear Model):   0.0868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1510
 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):  0.0789 Pa (0.000592 mm Hg)
  Log Koa (Koawin est  ): 8.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.8E-005 
       Octanol/air (Koa) model:  2.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00137 
       Mackay model           :  0.00303 
       Octanol/air (Koa) model:  0.00207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8584 E-12 cm3/molecule-sec
      Half-Life =     0.599 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.187 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0022 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2899
      Log Koc:  3.462 

 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 = 2.647 (BCF = 443.9)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.034  hours
    Half-Life from Model Lake :      191.1  hours   (7.963 days)

 Removal In Wastewater Treatment:
    Total removal:              51.10  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    46.28  percent
    Total to Air:                4.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            14.4         1000       
   Water     18              360          1000       
   Soil      75.5            720          1000       
   Sediment  4.94            3.24e+003    0          
     Persistence Time: 457 hr




                    

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