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ChemSpider 2D Image | 1-[(1,3-Dibutoxy-2-propanyl)oxy]butane | C15H32O3

1-[(1,3-Dibutoxy-2-propanyl)oxy]butane

  • Molecular FormulaC15H32O3
  • Average mass260.413 Da
  • Monoisotopic mass260.235138 Da
  • ChemSpider ID14757523

More details:

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

1-[(1,3-Dibutoxy-2-propanyl)oxy]butan [German] [ACD/IUPAC Name]
1-[(1,3-Dibutoxy-2-propanyl)oxy]butane [ACD/IUPAC Name]
1-[(1,3-Dibutoxy-2-propanyl)oxy]butane [French] [ACD/IUPAC Name]
1-[2-Butoxy-1-(butoxymethyl)ethoxy]butane
131570-29-1 [RN]
Butane, 1,1',1''-[1,2,3-propanetriyltris(oxy)]tris- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 321.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 122.5±19.3 °C
Index of Refraction: 1.432
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 454.37
ACD/KOC (pH 5.5): 2778.29
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 454.37
ACD/KOC (pH 7.4): 2778.29
Polar Surface Area: 28 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 295.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0021  (Modified Grain method)
    Subcooled liquid VP: 0.00353 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):  10.36
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-006  atm-m3/mole
   Group Method:   7.73E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -3.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0932
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4927  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2500  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4359
   Biowin6 (MITI Non-Linear Model):   0.3473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0075
 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):  0.471 Pa (0.00353 mm Hg)
  Log Koa (Koawin est  ): 7.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-006 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00023 
       Mackay model           :  0.00051 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.9536 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.21
      Log Koc:  1.534 

 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 = 2.276 (BCF = 188.7)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.222E+004  hours   (509.4 days)
    Half-Life from Model Lake : 1.335E+005  hours   (5562 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.468           3.72         1000       
   Water     25.1            208          1000       
   Soil      72.9            416          1000       
   Sediment  1.54            1.87e+003    0          
     Persistence Time: 310 hr

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