InChI=1/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H

Inherent Properties, Identifiers and References

ChemSpider ID:	62777
Empirical Formula:	C₈H₅F₃O₂
Molecular Weight:	190.1193
Nominal Mass:	190 Da
Average Mass:	190.1193 Da
Monoisotopic Mass:	190.024164 Da

Systematic Name:

4-(trifluoromethoxy)benzaldehyde

SMILES:

FC(F)(F)Oc1ccc(cc1)C=O Copy

InChI:

InChI=1/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H Copy

InChIKey:

XQNVDQZWOBPLQZ-UHFFFAOYAM

Std. InChI:

InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H Copy

Std. InChIKey:

XQNVDQZWOBPLQZ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	2.74	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.74	ACD/LogD (pH 7.4):	2.74
ACD/BCF (pH 5.5):	70.62	ACD/BCF (pH 7.4):	70.62
ACD/KOC (pH 5.5):	732.97	ACD/KOC (pH 7.4):	732.97
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.479	Molar Refractivity:	40.14 cm³
Molar Volume:	141.4 cm³	Polarizability:	15.91 10^-24cm³
Surface Tension:	30.5 dyne/cm	Density:	1.343 g/cm³
Flash Point:	70.6 °C	Enthalpy of Vaporization:	43.08 kJ/mol
Boiling Point:	194.6 °C at 760 mmHg	Vapour Pressure:	0.438 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.241  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  217.1
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  270.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -3.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5532
   Biowin2 (Non-Linear Model)     :   0.9832
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2303  (months      )
   Biowin4 (Primary Survey Model) :   3.5728  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  29.5 Pa (0.221 mm Hg)
  Log Koa (Koawin est  ): 6.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  5.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-006 
       Mackay model           :  8.14E-006 
       Octanol/air (Koa) model:  4.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9594 E-12 cm3/molecule-sec
      Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.64
      Log Koc:  1.976 

 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 = 1.423 (BCF = 26.47)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      130.4  hours   (5.432 days)
    Half-Life from Model Lake :       1538  hours   (64.07 days)

 Removal In Wastewater Treatment:
    Total removal:               4.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.345           10.7         1000       
   Water     17.8            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.259           1.3e+004     0          
     Persistence Time: 1.39e+003 hr

User Data

experimental physchem properties

Boiling Point: 93/27mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 71(159F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.331

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4580

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

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