ChemSpider 2D Image | 1,1-Dibutoxypentane | C13H28O2

1,1-Dibutoxypentane

  • Molecular FormulaC13H28O2
  • Average mass216.360 Da
  • Monoisotopic mass216.208923 Da
  • ChemSpider ID13621494

More details:

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

1,1-Dibutoxypentan [German] [ACD/IUPAC Name]
1,1-Dibutoxypentane [ACD/IUPAC Name]
1,1-Dibutoxypentane [French] [ACD/IUPAC Name]
13112-65-7 [RN]
1903102 [Beilstein]
4OY4&O4 [WLN]
Pentane, 1,1-dibutoxy- [ACD/Index Name]
Valeraldehyde dibutyl acetal,

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

FNB1D5PS4H [DBID]
UNII:FNB1D5PS4H [DBID]
UNII-FNB1D5PS4H [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 225.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 52.1±18.0 °C
Index of Refraction: 1.427
Molar Refractivity: 65.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1178.24
ACD/KOC (pH 5.5): 5495.28
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1178.24
ACD/KOC (pH 7.4): 5495.28
Polar Surface Area: 18 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 256.2±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0407  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.902
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.548 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-004  atm-m3/mole
   Group Method:   1.12E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.970E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -1.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2751
   Biowin2 (Non-Linear Model)     :   0.1992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5987  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3233  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4667
   Biowin6 (MITI Non-Linear Model):   0.4723
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8023
 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):  5.33 Pa (0.04 mm Hg)
  Log Koa (Koawin est  ): 6.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.63E-007 
       Octanol/air (Koa) model:  3.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.5E-005 
       Octanol/air (Koa) model:  2.44E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5652 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.417 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.2
      Log Koc:  2.001 

 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 = 1.875 (BCF = 74.96)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.00086 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.502  hours
    Half-Life from Model Lake :      150.6  hours   (6.277 days)

 Removal In Wastewater Treatment:
    Total removal:              69.01  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    58.54  percent
    Total to Air:                9.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            6.83         1000       
   Water     19.3            208          1000       
   Soil      73              416          1000       
   Sediment  6.27            1.87e+003    0          
     Persistence Time: 273 hr

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