ChemSpider 2D Image | 3-Formyl-4-hydroxybenzonitrile | C8H5NO2

3-Formyl-4-hydroxybenzonitrile

  • Molecular FormulaC8H5NO2
  • Average mass147.131 Da
  • Monoisotopic mass147.032028 Da
  • ChemSpider ID9964024

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

3-Formyl-4-hydroxybenzolcarbonitril
3-Formyl-4-hydroxybenzonitril [German] [ACD/IUPAC Name]
3-Formyl-4-hydroxybenzonitrile [ACD/IUPAC Name]
3-Formyl-4-hydroxybenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 3-formyl-4-hydroxy- [ACD/Index Name]
[74901-29-4] [RN]
1-Cyclohexylethanone [ACD/IUPAC Name]
2-Hydroxy-5-cyanobenzaldehyde
31912-02-4 [RN]
3-FORMYL-4-HYDROXY BENZONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 241.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 99.8±23.2 °C
    Index of Refraction: 1.599
    Molar Refractivity: 37.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 32.20
    ACD/KOC (pH 5.5): 389.09
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 1.78
    ACD/KOC (pH 7.4): 21.50
    Polar Surface Area: 61 Å2
    Polarizability: 15.0±0.5 10-24cm3
    Surface Tension: 65.9±5.0 dyne/cm
    Molar Volume: 110.7±5.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000496 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):  2573
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6696.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-008  atm-m3/mole
   Group Method:   2.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.954E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -6.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3849
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8703  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8463
   Biowin6 (MITI Non-Linear Model):   0.8913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7531
 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):  0.0661 Pa (0.000496 mm Hg)
  Log Koa (Koawin est  ): 8.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-005 
       Octanol/air (Koa) model:  4.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.00354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9559 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00263 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.04
      Log Koc:  1.506 

 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 = 0.920 (BCF = 8.325)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.178E+004  hours   (1741 days)
    Half-Life from Model Lake : 4.558E+005  hours   (1.899E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.255           13.5         1000       
   Water     23.5            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.0929          3.24e+003    0          
     Persistence Time: 634 hr

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