ChemSpider 2D Image | Ethanal tetramer | C8H16O4

Ethanal tetramer

  • Molecular FormulaC8H16O4
  • Average mass176.210 Da
  • Monoisotopic mass176.104858 Da
  • ChemSpider ID54981

More details:

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

Ethanal tetramer
1,3,5,7-Tetroxocane, 2,4,6,8-tetramethyl- [ACD/Index Name]
108-62-3 [RN]
2,4,6,8-Tetramethyl-1,3,5,7-tetroxocan [German] [ACD/IUPAC Name]
2,4,6,8-Tetramethyl-1,3,5,7-tetroxocane [ACD/IUPAC Name]
2,4,6,8-Tétraméthyl-1,3,5,7-tétroxocane [French] [ACD/IUPAC Name]
9002-91-9 [RN]
Acetaldehyde, tetramer

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

AI3-15376 [DBID]
Caswell No. 548 [DBID]
EPA Pesticide Chemical Code 053001 [DBID]
UN1332 [DBID]
ZINC01851028 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 194.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 71.1±30.0 °C
Index of Refraction: 1.386
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.85
ACD/KOC (pH 5.5): 73.56
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.85
ACD/KOC (pH 7.4): 73.56
Polar Surface Area: 37 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 186.1±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000674  (Modified Grain method)
    MP  (exp database):  246 deg C
    Subcooled liquid VP: 0.168 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):  1.076e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  222 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16300 mg/L
    Wat Sol (Exper. database match) =  222.00
       Exper. Ref:  TOMLIN,C (1997)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.15E-009  atm-m3/mole
   Group Method:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -6.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7258
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3534
 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):  22.4 Pa (0.168 mm Hg)
  Log Koa (Koawin est  ): 7.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  5.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.84E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  0.000475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0707 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.78E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+005  hours   (4529 days)
    Half-Life from Model Lake : 1.186E+006  hours   (4.941E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.141           8.83         1000       
   Water     36.8            360          1000       
   Soil      63              720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 553 hr


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