ChemSpider 2D Image | MFCD00408065 | C20H34O2

MFCD00408065

  • Molecular FormulaC20H34O2
  • Average mass306.483 Da
  • Monoisotopic mass306.255890 Da
  • ChemSpider ID3732446

More details:






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

1,4-Bis(heptyloxy)benzene [ACD/IUPAC Name]
1,4-Bis(heptyloxy)benzène [French] [ACD/IUPAC Name]
1,4-Bis(heptyloxy)benzol [German] [ACD/IUPAC Name]
1,4-Bis-heptyloxy-benzene
Benzene, 1,4-bis(heptyloxy)- [ACD/Index Name]
MFCD00408065
"1,4-BIS(HEPTYLOXY)BENZENE"|"1,4-BIS(HEPTYLOXY)BENZENE"
1,4-di-(n-heptyloxy)benzene
1,4-diheptoxybenzene
1,4-diheptyloxybenzene
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 402.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 132.1±20.8 °C
Index of Refraction: 1.479
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.48
ACD/LogD (pH 5.5): 7.90
ACD/BCF (pH 5.5): 596248.56
ACD/KOC (pH 5.5): 473828.88
ACD/LogD (pH 7.4): 7.90
ACD/BCF (pH 7.4): 596248.56
ACD/KOC (pH 7.4): 473828.88
Polar Surface Area: 18 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 335.5±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-006  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  0.001507
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00041826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-004  atm-m3/mole
   Group Method:   2.03E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.293E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -1.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0823
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0023  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8175
   Biowin6 (MITI Non-Linear Model):   0.8804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3277
 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):  0.00496 Pa (3.72E-005 mm Hg)
  Log Koa (Koawin est  ): 9.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000605 
       Octanol/air (Koa) model:  0.00119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0214 
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  0.087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7690 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+005
      Log Koc:  5.114 

 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 = 1.874 (BCF = 74.86)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.792  hours
    Half-Life from Model Lake :      166.3  hours   (6.931 days)

 Removal In Wastewater Treatment:
    Total removal:              94.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.16  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           4.96         1000       
   Water     3.78            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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