ChemSpider 2D Image | Acetaldehyde di-isoamyl acetal | C12H26O2

Acetaldehyde di-isoamyl acetal

  • Molecular FormulaC12H26O2
  • Average mass202.334 Da
  • Monoisotopic mass202.193283 Da
  • ChemSpider ID74912

More details:

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

1,1'-(Ethylidenebis(oxy))bis(3-methylbutane)
13002-09-0 [RN]
1700131 [Beilstein]
1Y1&2OY1&O2Y1&1 [WLN]
235-839-3 [EINECS]
3-Methyl-1-[1-(3-methylbutoxy)ethoxy]butan [German] [ACD/IUPAC Name]
3-Methyl-1-[1-(3-methylbutoxy)ethoxy]butane [ACD/IUPAC Name]
3-Méthyl-1-[1-(3-méthylbutoxy)éthoxy]butane [French] [ACD/IUPAC Name]
Acetaldehyde di(3-methylbutyl) acetal
Acetaldehyde di-isoamyl acetal
More...

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

C34X3NFO1A [DBID]
UNII:C34X3NFO1A [DBID]
UNII-C34X3NFO1A [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: 213.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 49.5±18.0 °C
Index of Refraction: 1.421
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 428.42
ACD/KOC (pH 5.5): 2663.76
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.42
ACD/KOC (pH 7.4): 2663.76
Polar Surface Area: 18 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 240.5±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.306  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.19
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-004  atm-m3/mole
   Group Method:   1.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -1.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0435
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1608
   Biowin6 (MITI Non-Linear Model):   0.1177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4699
 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):  37.7 Pa (0.283 mm Hg)
  Log Koa (Koawin est  ): 5.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-008 
       Octanol/air (Koa) model:  9.27E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-006 
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  7.41E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7665 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.44
      Log Koc:  1.562 

 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 = 2.383 (BCF = 241.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000648 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.737  hours
    Half-Life from Model Lake :      149.1  hours   (6.214 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    27.30  percent
    Total to Air:               15.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.545           7.38         1000       
   Water     10.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  2.39            8.1e+003     0          
     Persistence Time: 924 hr

Click to predict properties on the Chemicalize site


Advertisement