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Search term: 100-73-2 (Found by approved synonym)
ChemSpider 2D Image | Acrolein dimer | C6H8O2

Acrolein dimer

  • Molecular FormulaC6H8O2
  • Average mass112.127 Da
  • Monoisotopic mass112.052429 Da
  • ChemSpider ID54955

More details:

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

100-73-2 [RN]
202-884-5 [EINECS]
2H-Pyran-2-carboxaldehyde, 3,4-dihydro- [ACD/Index Name]
3,4-Dihydro-2H-pyran-2-carbaldehyd [German] [ACD/IUPAC Name]
3,4-Dihydro-2H-pyran-2-carbaldehyde [ACD/IUPAC Name]
3,4-DIHYDRO-2H-PYRAN-2-CARBOXALDEHYDE
3,4-Dihydro-2H-pyrane-2-carbaldéhyde [French] [ACD/IUPAC Name]
Acrolein dimer
[100-73-2] [RN]
2,3-Dihydro-1,4-pyran-2-karboxaldehyd [Czech]
More...

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

49SA3RBS5H [DBID]
AI3-02444 [DBID]
BRN 0107244 [DBID]
BRN 0879360 [DBID]
CCRIS 4693 [DBID]
FEMA No. 2876 [DBID]
MFCD00059170 [DBID]
NSC 5174 [DBID]
NSC 95413 [DBID]
NSC5174 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 185.1±39.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 73.4±20.6 °C
Index of Refraction: 1.547
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.27
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.27
Polar Surface Area: 26 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 97.4±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  146 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.11e+004
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.76e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.787E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -2.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6314
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8557
   Biowin6 (MITI Non-Linear Model):   0.9110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3538
 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):  589 Pa (4.42 mm Hg)
  Log Koa (Koawin est  ): 2.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-009 
       Octanol/air (Koa) model:  2.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.84E-007 
       Mackay model           :  4.07E-007 
       Octanol/air (Koa) model:  1.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.6260 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.160 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 2.96E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.778
      Log Koc:  0.250 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.16  hours
    Half-Life from Model Lake :      297.8  hours   (12.41 days)

 Removal In Wastewater Treatment:
    Total removal:               3.66  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           1.57         1000       
   Water     49.2            360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 280 hr

Click to predict properties on the Chemicalize site


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