ChemSpider 2D Image | 4-Formylphenolate | C7H5O2

4-Formylphenolate

  • Molecular FormulaC7H5O2
  • Average mass121.114 Da
  • Monoisotopic mass121.029503 Da
  • ChemSpider ID10597773

  • Charge - Charge

More details:

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

4-Formylphenolat [German] [ACD/IUPAC Name]
4-Formylphenolate [ACD/IUPAC Name]
4-Formylphénolate [French] [ACD/IUPAC Name]
Benzaldehyde, 4-hydroxy-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 246.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 101.3±12.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 135.12
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 92.28
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.23
    Log Kow (Exper. database match) =  1.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    MP  (exp database):  117 deg C
    BP  (exp database):  310 deg C
    VP  (exp database):  1.13E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000918 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.635e+004
       log Kow used: 1.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8450 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18815 mg/L
    Wat Sol (Exper. database match) =  8450.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
   Exper Database: 5.11E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.750E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (exp database)
  Log Kaw used:  -7.680  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0080  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9079  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8573
   Biowin6 (MITI Non-Linear Model):   0.9378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6577
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.122 Pa (0.000918 mm Hg)
  Log Koa (Koawin est  ): 9.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-005 
       Octanol/air (Koa) model:  0.000263 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000885 
       Mackay model           :  0.00196 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9929 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.91
      Log Koc:  1.724 

 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 = 0.340 (BCF = 2.185)
       log Kow used: 1.35 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.266E+006  hours   (5.276E+004 days)
    Half-Life from Model Lake : 1.381E+007  hours   (5.755E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.011           9.17         1000       
   Water     31.1            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 632 hr

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