ChemSpider 2D Image | 1,5-Dibenzyloxypentane | C19H24O2

1,5-Dibenzyloxypentane

  • Molecular FormulaC19H24O2
  • Average mass284.393 Da
  • Monoisotopic mass284.177643 Da
  • ChemSpider ID488789

More details:






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

1,1'-[1,5-Pentandiylbis(oxymethylen)]dibenzol [German] [ACD/IUPAC Name]
1,1'-[1,5-Pentanediylbis(oxymethylene)]dibenzene [ACD/IUPAC Name]
1,1'-[1,5-Pentanediylbis(oxyméthylène)]dibenzène [French] [ACD/IUPAC Name]
1,5-Dibenzyloxypentane
Benzene, 1,1'-[1,5-pentanediylbis(oxymethylene)]bis- [ACD/Index Name]
(([5-(Benzyloxy)pentyl]oxy)methyl)benzene
1,5-BIS(BENZYLOXY)PENTANE
53150-24-6 [RN]
MFCD30490548

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

Density: 1.0±0.1 g/cm3
Boiling Point: 389.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 139.8±24.1 °C
Index of Refraction: 1.537
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3176.39
ACD/KOC (pH 5.5): 11175.79
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3176.39
ACD/KOC (pH 7.4): 11175.79
Polar Surface Area: 18 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 278.2±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-006  (Modified Grain method)
    Subcooled liquid VP: 3.16E-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):  1.519
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1341 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-007  atm-m3/mole
   Group Method:   4.99E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.608E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -5.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1736
   Biowin2 (Non-Linear Model)     :   0.0135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5974  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0869
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0811
 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):  0.00421 Pa (3.16E-005 mm Hg)
  Log Koa (Koawin est  ): 9.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000712 
       Octanol/air (Koa) model:  0.00141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0251 
       Mackay model           :  0.0539 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5553 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4477
      Log Koc:  3.651 

 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 = 2.905 (BCF = 803.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.979E+006  hours   (8.245E+004 days)
    Half-Life from Model Lake : 2.159E+007  hours   (8.994E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00335         5.76         1000       
   Water     9.54            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.8            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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