ChemSpider 2D Image | 4-Hydroxy-3-(trifluoromethyl)benzaldehyde | C8H5F3O2

4-Hydroxy-3-(trifluoromethyl)benzaldehyde

  • Molecular FormulaC8H5F3O2
  • Average mass190.119 Da
  • Monoisotopic mass190.024170 Da
  • ChemSpider ID5384498

More details:

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

220227-98-5 [RN]
4-Hydroxy-3-(trifluormethyl)benzaldehyd [German] [ACD/IUPAC Name]
4-Hydroxy-3-(trifluoromethyl)benzaldehyde [ACD/IUPAC Name]
4-Hydroxy-3-(trifluorométhyl)benzaldéhyde [French] [ACD/IUPAC Name]
4-Hydroxy-α,α,α-trifluoro-m-tolualdehyde
Benzaldehyde, 4-hydroxy-3-(trifluoromethyl)- [ACD/Index Name]
VHR DQ CXFFF [WLN]
[220227-98-5] [RN]
4-Formyl-2-(trifluoromethyl)phenol
4-Formyl-2-(trifluoromethyl)phenol, 5-Formyl-2-hydroxybenzotrifluoride
More...

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

CCRIS 4693 [DBID]
ZINC02572875 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

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

Density: 1.4±0.1 g/cm3
Boiling Point: 224.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 89.3±25.9 °C
Index of Refraction: 1.511
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 34.85
ACD/KOC (pH 5.5): 393.23
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 14.70
Polar Surface Area: 37 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 133.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00807  (Modified Grain method)
    Subcooled liquid VP: 0.015 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):  2501
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  545.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.072E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -6.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5371
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7531
 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):  2 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 8.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  7.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  0.00612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.2240 E-12 cm3/molecule-sec
      Half-Life =     0.556 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.71E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  385.5
      Log Koc:  2.586 

 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 = 0.539 (BCF = 3.456)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.672E+004  hours   (2780 days)
    Half-Life from Model Lake :  7.28E+005  hours   (3.033E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       0.0927          13.4         1000       
   Water     21              900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.37e+003 hr

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