ChemSpider 2D Image | Triformylmethane | C4H4O3

Triformylmethane

  • Molecular FormulaC4H4O3
  • Average mass100.073 Da
  • Monoisotopic mass100.016045 Da
  • ChemSpider ID480018

More details:






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

Formylmalonaldehyde
Methanetricarbaldehyde [ACD/IUPAC Name]
Méthanetricarbaldéhyde [French] [ACD/IUPAC Name]
Methanetricarboxaldehyde [ACD/Index Name]
Methantricarbaldehyd [German] [ACD/IUPAC Name]
Triformylmethane
[18655-47-5]
18655-47-5 [RN]
2-Formylmalonaldehyde
2-Formyl-malonaldehyde
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 130.6±35.0 °C at 760 mmHg
Vapour Pressure: 9.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 31.9±21.1 °C
Index of Refraction: 1.401
Molar Refractivity: 21.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 51 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 86.9±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) =  -2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.733  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.651E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.24  (KowWin est)
  Log Kaw used:  -8.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5538
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0450  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2933  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.5979
   Biowin6 (MITI Non-Linear Model):   0.9996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0379
 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):  88.9 Pa (0.667 mm Hg)
  Log Koa (Koawin est  ): 6.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-008 
       Octanol/air (Koa) model:  6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-006 
       Mackay model           :  2.7E-006 
       Octanol/air (Koa) model:  4.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.2910 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.96E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006
      Log Koc:  0.003 

 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: -2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.017E+007  hours   (4.237E+005 days)
    Half-Life from Model Lake : 1.109E+008  hours   (4.622E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00135         1.29         1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 576 hr




                    

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