ChemSpider 2D Image | Paraisobutyraldehyde | C12H24O3

Paraisobutyraldehyde

  • Molecular FormulaC12H24O3
  • Average mass216.317 Da
  • Monoisotopic mass216.172546 Da
  • ChemSpider ID74058

More details:

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

1,3,5-Trioxane, 2,4,6-tris(1-methylethyl)- [ACD/Index Name]
2,4,6-Triisopropyl-1,3,5-trioxan [German] [ACD/IUPAC Name]
2,4,6-Triisopropyl-1,3,5-trioxane [ACD/IUPAC Name]
2,4,6-Triisopropyl-1,3,5-trioxane [French] [ACD/IUPAC Name]
231-479-6 [EINECS]
7580-12-3 [RN]
Paraisobutyraldehyde
[7580-12-3] [RN]
1,3, 5-Trioxane, 2,4,6-tris (1-methylethyl)-
1,3,5-Trioxane, 2,4,6-triisopropyl-
More...

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

AD-266/41884729 [DBID]
AI3-05962 [DBID]
NSC 67871 [DBID]
NSC67871 [DBID]
ZINC00343750 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 244.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 80.0±19.1 °C
Index of Refraction: 1.424
Molar Refractivity: 60.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.33
ACD/KOC (pH 5.5): 818.03
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.33
ACD/KOC (pH 7.4): 818.03
Polar Surface Area: 28 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 235.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0702  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.02
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.645E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3975
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6951  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7923
 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):  9 Pa (0.0675 mm Hg)
  Log Koa (Koawin est  ): 7.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-007 
       Octanol/air (Koa) model:  6.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-005 
       Mackay model           :  2.67E-005 
       Octanol/air (Koa) model:  0.000501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3628 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-005 (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 = 1.935 (BCF = 86.12)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      343.2  hours   (14.3 days)
    Half-Life from Model Lake :       3867  hours   (161.1 days)

 Removal In Wastewater Treatment:
    Total removal:              11.46  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.16  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            7.47         1000       
   Water     18.1            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  1.09            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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