ChemSpider 2D Image | 2-Hydroxy-p-anisaldehyde | C8H8O3

2-Hydroxy-p-anisaldehyde

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID62803

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

211-604-0 [EINECS]
2-Hydroxy-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
2-Hydroxy-4-methoxybenzaldehyde [ACD/IUPAC Name]
2-Hydroxy-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
2-Hydroxy-p-anisaldehyde
4-Methoxysalicylaldehyde
673-22-3 [RN]
Benzaldehyde, 2-hydroxy-4-methoxy- [ACD/Index Name]
o-Hydroxy-p-methoxybenzaldehyde
p-Anisaldehyde, 2-hydroxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

160695_ALDRICH [DBID]
55542_FLUKA [DBID]
AI3-38507 [DBID]
BRN 1072443 [DBID]
ghl.PDMitscherleg0.298 [DBID]
MFCD00003327 [DBID]
NSC 155334 [DBID]
NSC155334 [DBID]
ZINC01420780 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A12971
      36/37/38 Alfa Aesar A12971
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12971
      GHS07 Biosynth W-104720
      H315; H319; H335 Biosynth W-104720
      H315-H319-H335 Alfa Aesar A12971
      IRRITANT Matrix Scientific 072924
      Irritant SynQuest 2615-1-Z7, 66396
      Irritant/Air Sensitive/Store under Argon SynQuest 2615-1-Z7
      P261; P305+P351+P338 Biosynth W-104720
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12971
      Warning Alfa Aesar A12971
      Warning Biosynth W-104720
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12971
      Xi Abblis Chemicals AB1002158
  • Gas Chromatography
    • Retention Index (Kovats):

      1392 (estimated with error: 89) NIST Spectra mainlib_352922, replib_70386, replib_233432
      1296 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 673223; Active phase: SSP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Gurudutt, K.N., Chemical composition of the volatiles of Hemidesmus indicus R. Br., Flavour Fragr. J., 16, 2001, 212-214.) NIST Spectra nist ri
      2145 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 5 min; CAS no: 673223; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Gurudutt, K.N., Chemical composition of the volatiles of Hemidesmus indicus R. Br., Flavour Fragr. J., 16, 2001, 212-214.) NIST Spectra nist ri
      2135 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 5 min; CAS no: 673223; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Guirudutt, K.N., Chemical composition of the volatiles of Decalepis hamiltonii (Wight & Arn), Flavour Fragr. J., 16, 2001, 27-29.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1338 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; End time: 999 min; CAS no: 673223; Active phase: DB-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Miyazawa, M.; Fujita, T.; Yamafuji, C.; Matsui, M.; Kasahara, N.; Takagi, Y.; Ishikawa, Y., Chemical composition of volatile oil from the roots of Periploca sepium, J. Oleo Sci., 53(11), 2004, 511-513.) NIST Spectra nist ri
    • Retention Index (Linear):

      1357.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 673223; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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: 271.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 112.1±15.3 °C
Index of Refraction: 1.588
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.25
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.05
ACD/KOC (pH 7.4): 140.65
Polar Surface Area: 47 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 123.5±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00103  (Modified Grain method)
    Subcooled liquid VP: 0.00284 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):  4651
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11030 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   2.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.434E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2075
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9554
   Biowin6 (MITI Non-Linear Model):   0.9555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8515
 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):  0.379 Pa (0.00284 mm Hg)
  Log Koa (Koawin est  ): 7.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-006 
       Octanol/air (Koa) model:  7.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000286 
       Mackay model           :  0.000633 
       Octanol/air (Koa) model:  0.000567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8851 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.45
      Log Koc:  1.585 

 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 = 0.908 (BCF = 8.085)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6945  hours   (289.4 days)
    Half-Life from Model Lake : 7.587E+004  hours   (3161 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.189           1.85         1000       
   Water     30              360          1000       
   Soil      69.6            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 439 hr




                    

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