ChemSpider 2D Image | MFCD00024678 | C18H29NO3

MFCD00024678

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID127115

More details:






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

1-(Dodecyloxy)-4-nitrobenzene [ACD/IUPAC Name]
1-(Dodécyloxy)-4-nitrobenzène [French] [ACD/IUPAC Name]
1-(Dodecyloxy)-4-nitrobenzol [German] [ACD/IUPAC Name]
65039-18-1 [RN]
Benzene, 1-(dodecyloxy)-4-nitro- [ACD/Index Name]
Dodecyl 4-nitrophenyl ether
MFCD00024678
p-Dodecyloxynitrobenzene
p-Nitrophenyl Dodecyl Ether
1-dodecoxy-4-nitrobenzene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 422.0±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 149.1±23.2 °C
Index of Refraction: 1.501
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 7.88
ACD/LogD (pH 5.5): 7.68
ACD/BCF (pH 5.5): 401977.09
ACD/KOC (pH 5.5): 357322.25
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 401977.09
ACD/KOC (pH 7.4): 357322.25
Polar Surface Area: 55 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 306.9±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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.002672
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-005  atm-m3/mole
   Group Method:   1.54E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -2.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5365
   Biowin2 (Non-Linear Model)     :   0.5564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3820
   Biowin6 (MITI Non-Linear Model):   0.0992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3069
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 10.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  0.00412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3367 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.141E+005
      Log Koc:  5.057 

 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 = 2.908 (BCF = 808.4)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.00154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.456  hours
    Half-Life from Model Lake :      173.8  hours   (7.242 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           9.75         1000       
   Water     2               900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.02e+003 hr




                    

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