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ChemSpider 2D Image | decyloxybenzene | C16H26O

decyloxybenzene

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID454196

More details:






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

(Decyloxy)benzene [ACD/IUPAC Name]
(Décyloxy)benzène [French] [ACD/IUPAC Name]
(Decyloxy)benzol [German] [ACD/IUPAC Name]
Benzene, (decyloxy)- [ACD/Index Name]
decyloxybenzene
1-Phenoxydecane
35021-67-1 [RN]
Decyl Phenyl Ether

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

PubChem Substance ID 24859066 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 317.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 124.5±8.5 °C
Index of Refraction: 1.482
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 73716.90
ACD/KOC (pH 5.5): 106117.00
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 73716.90
ACD/KOC (pH 7.4): 106117.00
Polar Surface Area: 9 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 262.0±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000537  (Modified Grain method)
    Subcooled liquid VP: 0.00106 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):  0.08202
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027759 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-003  atm-m3/mole
   Group Method:   9.30E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.019E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -0.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0044
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9434  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8607  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6963
   Biowin6 (MITI Non-Linear Model):   0.8274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5917
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 7.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  4.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.000364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3271 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.909E+004
      Log Koc:  4.464 

 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 = 2.800 (BCF = 631.3)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.572  hours
    Half-Life from Model Lake :      145.5  hours   (6.063 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.76  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    80.84  percent
    Total to Air:               14.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           6.06         1000       
   Water     4.98            360          1000       
   Soil      33.7            720          1000       
   Sediment  61              3.24e+003    0          
     Persistence Time: 1.01e+003 hr




                    

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