ChemSpider 2D Image | 1,3-Diphenoxypropane | C15H16O2

1,3-Diphenoxypropane

  • Molecular FormulaC15H16O2
  • Average mass228.286 Da
  • Monoisotopic mass228.115036 Da
  • ChemSpider ID120330

More details:

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

1,1'-[1,3-Propandiylbis(oxy)]dibenzol [German] [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]dibenzene [ACD/IUPAC Name]
1,1'-[1,3-Propanediylbis(oxy)]dibenzène [French] [ACD/IUPAC Name]
1,1'-[propane-1,3-diylbis(oxy)]dibenzene
1,3-Diphenoxypropane
726-44-3 [RN]
Benzene, 1,1'-(1,3-propanediylbis(oxy))bis-
Benzene, 1,1'-[1,3-propanediylbis(oxy)]bis- [ACD/Index Name]
(3-phenoxypropoxy)benzene
1,?1'-?[1,?3-?propanediylbis(oxy)?]?bis-Benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS017872 [DBID]
AIDS-017872 [DBID]
NSC6801 [DBID]
ZINC01866995 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 339.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 132.5±19.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 68.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 614.86
    ACD/KOC (pH 5.5): 3449.93
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 614.86
    ACD/KOC (pH 7.4): 3449.93
    Polar Surface Area: 18 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 38.6±3.0 dyne/cm
    Molar Volume: 214.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000124  (Modified Grain method)
    Subcooled liquid VP: 0.000419 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):  6.644
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-006  atm-m3/mole
   Group Method:   1.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.606E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -4.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1589
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6539
   Biowin6 (MITI Non-Linear Model):   0.7447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7521
 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):  0.0559 Pa (0.000419 mm Hg)
  Log Koa (Koawin est  ): 8.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  4.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.00393 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9851 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6761
      Log Koc:  3.830 

 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 = 2.609 (BCF = 406.5)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.302  hours
    Half-Life from Model Lake :      228.2  hours   (9.507 days)

 Removal In Wastewater Treatment:
    Total removal:              47.41  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    44.06  percent
    Total to Air:                2.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           4.35         1000       
   Water     12.3            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  5.81            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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