ChemSpider 2D Image | 4,5-Difluoro-2-(trifluoromethyl)benzaldehyde | C8H3F5O

4,5-Difluoro-2-(trifluoromethyl)benzaldehyde

  • Molecular FormulaC8H3F5O
  • Average mass210.101 Da
  • Monoisotopic mass210.010406 Da
  • ChemSpider ID2054634

More details:

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

4,5-Difluor-2-(trifluormethyl)benzaldehyd [German] [ACD/IUPAC Name]
4,5-Difluoro-2-(trifluoromethyl)benzaldehyde [ACD/IUPAC Name]
4,5-Difluoro-2-(trifluorométhyl)benzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4,5-difluoro-2-(trifluoromethyl)- [ACD/Index Name]
134099-22-2 [RN]
4,5-DIFLUORO-2-(TRIFLUOROMETHYL)BENZ ALDEHYDE
4,5-Difluoro-2-formylbenzotrifluoride
4,5-Difluoro-2-formylbenzotrifluoride, α,α,α,4,5-Pentafluoro-o-tolualdehyde
4,5-Difluoro-2-formylbenzotrifluoride; α,α,α,4,5-Pentafluoro-o-tolualdehyde
94%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02382069 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 191.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 70.6±21.5 °C
Index of Refraction: 1.444
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 51.16
ACD/KOC (pH 5.5): 581.96
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 51.16
ACD/KOC (pH 7.4): 581.96
Polar Surface Area: 17 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 143.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.98
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.246E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2082
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4303  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4938  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6018
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7678
 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):  131 Pa (0.979 mm Hg)
  Log Koa (Koawin est  ): 5.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-008 
       Octanol/air (Koa) model:  4.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.3E-007 
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  3.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9621 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.3
      Log Koc:  2.804 

 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 = 1.667 (BCF = 46.45)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.000159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.816  hours
    Half-Life from Model Lake :      195.9  hours   (8.163 days)

 Removal In Wastewater Treatment:
    Total removal:              13.01  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.95  percent
    Total to Air:                6.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.493           15.1         1000       
   Water     7.79            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.263           3.89e+004    0          
     Persistence Time: 2.28e+003 hr

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