ChemSpider 2D Image | 5-Fluoro-2-methylbenzaldehyde | C8H7FO

5-Fluoro-2-methylbenzaldehyde

  • Molecular FormulaC8H7FO
  • Average mass138.139 Da
  • Monoisotopic mass138.048096 Da
  • ChemSpider ID2039766

More details:






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

22062-53-9 [RN]
5-Fluor-2-methylbenzaldehyd [German] [ACD/IUPAC Name]
5-Fluoro-2-methylbenzaldehyde [ACD/IUPAC Name]
5-Fluoro-2-méthylbenzaldéhyde [French] [ACD/IUPAC Name]
5-Fluoro-o-tolualdehyde
Benzaldehyde, 5-fluoro-2-methyl- [ACD/Index Name]
MFCD02261763 [MDL number]
VHR CF F1 [WLN]
[22062-53-9] [RN]
More...

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

685003_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02581177 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 197.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 79.2±10.7 °C
Index of Refraction: 1.535
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.28
ACD/KOC (pH 5.5): 331.26
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.28
ACD/KOC (pH 7.4): 331.26
Polar Surface Area: 17 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 121.6±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.421  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  678.6
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1729.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-005  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -3.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2111
   Biowin2 (Non-Linear Model)     :   0.1509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7900  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7961
   Biowin6 (MITI Non-Linear Model):   0.1152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3006
 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):  51.2 Pa (0.384 mm Hg)
  Log Koa (Koawin est  ): 5.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-008 
       Octanol/air (Koa) model:  1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-006 
       Mackay model           :  4.69E-006 
       Octanol/air (Koa) model:  8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5327 E-12 cm3/molecule-sec
      Half-Life =     0.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.926 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 1.193 (BCF = 15.58)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.314  hours
    Half-Life from Model Lake :      200.2  hours   (8.34 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.80  percent
    Total to Air:                4.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            13.9         1000       
   Water     21.6            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 733 hr




                    

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