ChemSpider 2D Image | Butylal | C9H20O2

Butylal

  • Molecular FormulaC9H20O2
  • Average mass160.254 Da
  • Monoisotopic mass160.146332 Da
  • ChemSpider ID16443

More details:






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

1-(Butoxymethoxy)butan [German] [ACD/IUPAC Name]
1-(Butoxymethoxy)butane [ACD/IUPAC Name]
1-(Butoxyméthoxy)butane [French] [ACD/IUPAC Name]
1,1'-(Methylenebis(oxy))dibutane
219-909-0 [EINECS]
2568-90-3 [RN]
Butane, 1,1'-(methylenebis(oxy))bis-
Butane, 1,1'-[methylenebis(oxy)]bis- [ACD/Index Name]
Butylal
dibutoxy methane
More...

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

V5WWR58LDU [DBID]
AI3-05675 [DBID]
NSC 241 [DBID]
NSC241 [DBID]
UNII:V5WWR58LDU [DBID]
UNII-V5WWR58LDU [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1068 (estimated with error: 68) NIST Spectra mainlib_5718
      1020 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 2568903; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1036 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 2568903; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 179.2±0.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 43.3±11.8 °C
Index of Refraction: 1.412
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.66
ACD/KOC (pH 5.5): 403.36
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.66
ACD/KOC (pH 7.4): 403.36
Polar Surface Area: 18 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 189.8±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -58.1 deg C
    BP  (exp database):  179.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  304.9
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  717.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-004  atm-m3/mole
   Group Method:   1.47E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.475E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -1.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1934
   Biowin2 (Non-Linear Model)     :   0.0803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4244  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1352  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5850
   Biowin6 (MITI Non-Linear Model):   0.6749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2911
 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):  167 Pa (1.25 mm Hg)
  Log Koa (Koawin est  ): 4.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-008 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-007 
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  9.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1080 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.419 (BCF = 26.23)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.000277 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.968  hours
    Half-Life from Model Lake :      149.4  hours   (6.226 days)

 Removal In Wastewater Treatment:
    Total removal:              14.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:               11.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            7.57         1000       
   Water     25.2            208          1000       
   Soil      72.8            416          1000       
   Sediment  0.214           1.87e+003    0          
     Persistence Time: 240 hr




                    

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