ChemSpider 2D Image | Isovanillin | C8H8O3

Isovanillin

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID11629

More details:






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

210-694-9 [EINECS]
3-Hydroxy-4-methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Hydroxy-4-methoxybenzaldehyde [ACD/IUPAC Name]
3-Hydroxy-4-méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
3-Hydroxy-4-methoxybenzolcarbaldehyd
3-Hydroxy-p-anisaldehyde
4-08-00-01764 [Beilstein]
4-08-00-01764 (Beilstein Handbook Reference) [Beilstein]
621-59-0 [RN]
Benzaldehyde, 3-hydroxy-4-methoxy- [ACD/Index Name]
More...

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

143685_ALDRICH [DBID]
59927_FLUKA [DBID]
59940_FLUKA [DBID]
AI3-08039 [DBID]
BRN 1073021 [DBID]
MFCD00003369 [DBID]
MLS000574853 [DBID]
NCIOpen2_001085 [DBID]
NSC 82996 [DBID]
NSC 8436 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14242]
    • Safety:

      20/21/22 Novochemy [NC-14242]
      20/21/36/37/39 Novochemy [NC-14242]
      26-37 Alfa Aesar A12866
      36/37/38 Alfa Aesar A12866
      GHS07 Biosynth Q-100718
      GHS07; GHS09 Novochemy [NC-14242]
      H315; H319; H335 Biosynth Q-100718
      H315-H319-H335 Alfa Aesar A12866
      H332; H403 Novochemy [NC-14242]
      IRRITANT, AIR SENSITIVE, LIGHT SENSITIVE Matrix Scientific 073075
      Irritant/Light Sensitive/Air Sensitive/Store under Argon SynQuest 2615-1-Y8, 63119
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100718
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12866
      P309+P311; P211; P242 Novochemy [NC-14242]
      R52/53 Novochemy [NC-14242]
      Warning Alfa Aesar A12866
      Warning Biosynth Q-100718
      Warning Novochemy [NC-14242]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12866
      Xi Abblis Chemicals AB1002458
  • Gas Chromatography
    • Retention Index (Kovats):

      1392 (estimated with error: 89) NIST Spectra mainlib_352849, replib_4908, replib_229150
    • Retention Index (Normal Alkane):

      1401 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 621590; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
    • Retention Index (Linear):

      1468.6 (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: 621590; 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: 308.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 119.9±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: 1.10
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.14
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.26
ACD/KOC (pH 7.4): 97.78
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) =  1.05
    Log Kow (Exper. database match) =  0.97
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.000376  (Modified Grain method)
    MP  (exp database):  114 deg C
    BP  (exp database):  179 @ 15 mm Hg deg C
    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):  1.102e+004
       log Kow used: 0.97 (expkow database)
       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 :   8.27E-011  atm-m3/mole
   Group Method:   2.81E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (exp database)
  Log Kaw used:  -8.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.441
      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  ): 9.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-006 
       Octanol/air (Koa) model:  0.000678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000286 
       Mackay model           :  0.000633 
       Octanol/air (Koa) model:  0.0514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4700 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.953 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (expkow database)

 Volatilization from Water:
    Henry LC:  2.81E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.57E+005  hours   (1.071E+004 days)
    Half-Life from Model Lake : 2.804E+006  hours   (1.168E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0593          7.91         1000       
   Water     35.4            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 584 hr




                    

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