ChemSpider 2D Image | 5-(Trifluoromethoxy)salicylaldehyde | C8H5F3O3

5-(Trifluoromethoxy)salicylaldehyde

  • Molecular FormulaC8H5F3O3
  • Average mass206.119 Da
  • Monoisotopic mass206.019073 Da
  • ChemSpider ID1064749

More details:

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

2-Hydroxy-5-(trifluormethoxy)benzaldehyd [German] [ACD/IUPAC Name]
2-Hydroxy-5-(trifluoromethoxy)benzaldehyde [ACD/IUPAC Name]
2-Hydroxy-5-(trifluorométhoxy)benzaldéhyde [French] [ACD/IUPAC Name]
5-(Trifluoromethoxy)salicylaldehyde [ACD/IUPAC Name]
93249-62-8 [RN]
Benzaldehyde, 2-hydroxy-5-(trifluoromethoxy)- [ACD/Index Name]
VHR BQ EOXFFF [WLN]
[93249-62-8] [RN]
1268058 [PubChem CID]
2-Formyl-4-(trifluoromethoxy)phenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7023825 [Beilstein] [DBID]
342157_ALDRICH [DBID]
MFCD00075249 [DBID] [MDL number]
ZINC01081146 [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: 217.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 85.4±25.9 °C
Index of Refraction: 1.513
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.18
ACD/KOC (pH 5.5): 378.76
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 16.81
ACD/KOC (pH 7.4): 225.97
Polar Surface Area: 47 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 139.9±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00252  (Modified Grain method)
    Subcooled liquid VP: 0.00548 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):  381.8
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  933.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -4.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9311
 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):  0.731 Pa (0.00548 mm Hg)
  Log Koa (Koawin est  ): 7.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  8.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  0.000657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5114 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.841 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.5
      Log Koc:  2.194 

 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 = 1.651 (BCF = 44.8)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1027  hours   (42.77 days)
    Half-Life from Model Lake : 1.132E+004  hours   (471.6 days)

 Removal In Wastewater Treatment:
    Total removal:               6.18  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.379           9.68         1000       
   Water     19              900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.485           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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