ChemSpider 2D Image | p-Hydroxyphenylacetaldehyde | C8H8O2

p-Hydroxyphenylacetaldehyde

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID389113

More details:






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

(4-Hydroxyphenyl)acetaldehyd [German] [ACD/IUPAC Name]
(4-Hydroxyphenyl)acetaldehyde [ACD/IUPAC Name]
(4-Hydroxyphényl)acétaldéhyde [French] [ACD/IUPAC Name]
4-hydroxyphenyl acetaldehyde
Benzeneacetaldehyde, 4-hydroxy- [ACD/Index Name]
p-Hydroxyphenylacetaldehyde
[7339-87-9]
2-(4-Hydroxyphenyl)acetaldehyde
4-(2-Oxoethyl)phenol
4-(Dimethylamino)azobenzene
More...

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

C03765 [DBID]
CCRIS 4693 [DBID]
CHEBI:15621 [DBID]
RCRA waste number U093 [DBID]
USAF EK-338 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Crystal Novochemy [NC-00265]
    • Safety:

      20/21/22 Novochemy [NC-00265]
      20/21/36/37/39 Novochemy [NC-00265]
      GHS07; GHS09 Novochemy [NC-00265]
      H304; H332; H403 Novochemy [NC-00265]
      Harmful/Irritant/Keep Cold/Store under Argon SynQuest 2715-1-X8, 62812
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-00265]
      R20/21/22,R36/37/38 SynQuest 2715-1-X8, 62812
      R22 Novochemy [NC-00265]
      S13,S22,S24/25,S26,S28,S36/37/39,S45 SynQuest 2715-1-X8, 62812
      Warning Novochemy [NC-00265]
  • Gas Chromatography
    • Retention Index (Linear):

      2820 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; CAS no: 7339879; Active phase: HP-Innowax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamiec, J.; Cejpek, K.; Rossner, J.; Velisek, J., Novel Strecker degradation products of tyrosine and dihydroxyphenylalanine, Czech. J. Food. Sci., 19(1), 2001, 13-18.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 281.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 117.9±13.0 °C
Index of Refraction: 1.555
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.66
ACD/KOC (pH 5.5): 120.42
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.65
ACD/KOC (pH 7.4): 120.06
Polar Surface Area: 37 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 118.0±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00413  (Modified Grain method)
    Subcooled liquid VP: 0.00753 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):  4.094e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.538e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1378
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9021  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8191  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7599
   Biowin6 (MITI Non-Linear Model):   0.8987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5359
 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):  1 Pa (0.00753 mm Hg)
  Log Koa (Koawin est  ): 8.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-006 
       Octanol/air (Koa) model:  0.000121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  0.00959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2036 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.59
      Log Koc:  1.989 

 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 = 0.118 (BCF = 1.311)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+006  hours   (4.994E+004 days)
    Half-Life from Model Lake : 1.307E+007  hours   (5.448E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0124          4.13         1000       
   Water     34.3            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 604 hr




                    

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