ChemSpider 2D Image | 1,2-Dihexyloxybenzene | C18H30O2

1,2-Dihexyloxybenzene

  • Molecular FormulaC18H30O2
  • Average mass278.430 Da
  • Monoisotopic mass278.224579 Da
  • ChemSpider ID3583546

More details:






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

1,2-Bis(hexyloxy)benzene [ACD/IUPAC Name]
1,2-Bis(hexyloxy)benzène [French] [ACD/IUPAC Name]
1,2-Bis(hexyloxy)benzol [German] [ACD/IUPAC Name]
1,2-Dihexyloxybenzene
94259-20-8 [RN]
Benzene, 1,2-bis(hexyloxy)- [ACD/Index Name]
MFCD01863726 [MDL number]
"1,2-BIS(HEXYLOXY)BENZENE"
1 2-DIHEXYLOXYBENZENE98
1,2-dihexoxybenzene

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

514578_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 294.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 77.7±18.0 °C
Index of Refraction: 1.480
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.27
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 57381.75
ACD/KOC (pH 5.5): 88697.57
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 57381.75
ACD/KOC (pH 7.4): 88697.57
Polar Surface Area: 18 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 302.5±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000133 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):  0.04177
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-004  atm-m3/mole
   Group Method:   1.02E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.351E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -1.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0957
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0643  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8021
   Biowin6 (MITI Non-Linear Model):   0.8751
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2757
 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):  0.0177 Pa (0.000133 mm Hg)
  Log Koa (Koawin est  ): 8.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000169 
       Octanol/air (Koa) model:  6.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00607 
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  0.00528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9429 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.898E+004
      Log Koc:  4.591 

 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 = 2.843 (BCF = 696.2)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.102 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.712  hours
    Half-Life from Model Lake :      158.6  hours   (6.608 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.74  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    81.24  percent
    Total to Air:               13.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.254           5.24         1000       
   Water     4.83            360          1000       
   Soil      33.1            720          1000       
   Sediment  61.8            3.24e+003    0          
     Persistence Time: 1.04e+003 hr




                    

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