ChemSpider 2D Image | 4-Fluoro-3-hydroxybenzaldehyde | C7H5FO2

4-Fluoro-3-hydroxybenzaldehyde

  • Molecular FormulaC7H5FO2
  • Average mass140.112 Da
  • Monoisotopic mass140.027359 Da
  • ChemSpider ID510934

More details:






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

4-Fluor-3-hydroxybenzaldehyd [German] [ACD/IUPAC Name]
4-Fluoro-3-hydroxybenzaldehyde [ACD/IUPAC Name]
4-Fluoro-3-hydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-fluoro-3-hydroxy- [ACD/Index Name]
[103438-85-3]
103438-85-3 [RN]
'103438-85-3
4-fluoro-3-hydroxy-benzaldehyde
4-Fluoro-3-Hydroxybenzaldehyde (en)
http:////www.amadischem.com/proen/588654/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

      Not Available Novochemy [NC-25135]
    • Safety:

      20/21/22 Novochemy [NC-25135]
      20/21/36/37/39 Novochemy [NC-25135]
      GHS07; GHS09 Novochemy [NC-25135]
      H332; H403 Novochemy [NC-25135]
      Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 2615-3-0F
      P332+P313; P305+P351+P338 Novochemy [NC-25135]
      R52/53 Novochemy [NC-25135]
      Warning Novochemy [NC-25135]
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 229.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 92.6±21.8 °C
Index of Refraction: 1.587
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.25
ACD/KOC (pH 5.5): 157.49
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.57
ACD/KOC (pH 7.4): 125.46
Polar Surface Area: 37 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 103.7±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0164  (Modified Grain method)
    Subcooled liquid VP: 0.0252 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):  1.909e+004
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-009  atm-m3/mole
   Group Method:   9.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -7.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2713
   Biowin2 (Non-Linear Model)     :   0.1941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8130
   Biowin6 (MITI Non-Linear Model):   0.1285
 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):  3.36 Pa (0.0252 mm Hg)
  Log Koa (Koawin est  ): 8.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-007 
       Octanol/air (Koa) model:  9.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-005 
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  0.00786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7238 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.18E-005 (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 = 0.401 (BCF = 2.52)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.115E+004  hours   (2965 days)
    Half-Life from Model Lake : 7.763E+005  hours   (3.235E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.0994          11.3         1000       
   Water     35.3            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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