ChemSpider 2D Image | 3,3,3-Trifluoropropanal | C3H3F3O

3,3,3-Trifluoropropanal

  • Molecular FormulaC3H3F3O
  • Average mass112.050 Da
  • Monoisotopic mass112.013596 Da
  • ChemSpider ID61343

More details:






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

3,3,3-Trifluoropropanal [ACD/IUPAC Name]
3,3,3-Trifluoropropanal [French] [ACD/IUPAC Name]
3,3,3-Trifluoropropionaldehyde
3,3,3-Trifluorpropanal [German] [ACD/IUPAC Name]
Propanal, 3,3,3-trifluoro- [ACD/Index Name]
(3,3,3-Trifluoropropanal)
1-Chloro-3,3,3-trifluoropropane
3,3,3-Trifluoropropionaldehyde [460-40-2]
3,3,3-Trifluoropropionaldehyde, 3,3,3-Trifluoropropaldehyde
4-01-00-03173 [Beilstein]
More...

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

MFCD00156074 [DBID]
BRN 1743508 [DBID]
ZINC01847396 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Harmful/Irritant SynQuest 63015
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H50472

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

Density: 1.2±0.1 g/cm3
Boiling Point: 22.4±40.0 °C at 760 mmHg
Vapour Pressure: 838.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.9±3.0 kJ/mol
Flash Point: -27.4±18.8 °C
Index of Refraction: 1.289
Molar Refractivity: 16.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 69.24
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.61
ACD/KOC (pH 7.4): 69.24
Polar Surface Area: 17 Å2
Polarizability: 6.6±0.5 10-24cm3
Surface Tension: 16.2±3.0 dyne/cm
Molar Volume: 91.8±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  41.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  406  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.494e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -1.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4584
   Biowin2 (Non-Linear Model)     :   0.9492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6083  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8917
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9846
 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):  5.4E+004 Pa (405 mm Hg)
  Log Koa (Koawin est  ): 2.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-011 
       Octanol/air (Koa) model:  4.66E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-009 
       Mackay model           :  4.44E-009 
       Octanol/air (Koa) model:  3.72E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8097 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.24
      Log Koc:  1.051 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.133  hours
    Half-Life from Model Lake :      133.8  hours   (5.577 days)

 Removal In Wastewater Treatment:
    Total removal:              10.65  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:                8.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.46            12.3         1000       
   Water     56.9            900          1000       
   Soil      38.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 244 hr




                    

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