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Search term: 645-08-9 (Found by approved synonym)

ChemSpider 2D Image | BZ4850000 | C8H8O4

BZ4850000

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID12055

More details:






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

211-430-5 [EINECS]
3-Hydroxy-4-methoxybenzoesäure [German] [ACD/IUPAC Name]
3-Hydroxy-4-methoxybenzoic acid [ACD/IUPAC Name]
645-08-9 [RN]
Acide 3-hydroxy-4-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-4-methoxy- [ACD/Index Name]
BZ4850000
Isovanillic acid
[645-08-9]
211-431-0 [EINECS]
More...

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

CHEBI:63798 [DBID]
MFCD00002507 [DBID]
220108_ALDRICH [DBID]
BRN 0777185 [DBID]
BRN 2208365 [DBID]
CCRIS 4693 [DBID]
NCGC00091263-01 [DBID]
NCI60_003478 [DBID]
NSC 37327 [DBID]
NSC37327 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown powder Novochemy [NC-30624]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30624]
      26-37 Alfa Aesar A13709
      36/37/38 Alfa Aesar A13709
      36/37/38 Novochemy [NC-30624]
      GHS07 Biosynth W-104831
      GHS07; GHS09 Novochemy [NC-30624]
      H315; H319; H335 Biosynth W-104831
      H315-H319-H335 Alfa Aesar A13709
      H332; H403 Novochemy [NC-30624]
      IRRITANT Matrix Scientific 063756
      Irritant SynQuest 2629-1-X5, 59939
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-30624]
      P261; P305+P351+P338 Biosynth W-104831
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13709
      R52/53 Novochemy [NC-30624]
      Warning Alfa Aesar A13709
      Warning Biosynth W-104831
      Warning Novochemy [NC-30624]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13709
    • Chemical Class:

      A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. ChEBI CHEBI:63798
  • Gas Chromatography
    • Retention Index (Kovats):

      1560 (estimated with error: 89) NIST Spectra mainlib_133825, replib_231609
    • Retention Index (Normal Alkane):

      1560 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 140 C; CAS no: 645089; Active phase: Apieson L; Carrier gas: Nitrogen; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Hedin, P.A.; Minyard, J.P.; Thompson, A.C., Chromatographic and spectral analysis of phenolic acids and related compounds, J. Chromatogr., 30, 1967, 43-53.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 344.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 145.2±17.2 °C
Index of Refraction: 1.586
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.45
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 124.4±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-007  (Modified Grain method)
    MP  (exp database):  250-253 deg C
    Subcooled liquid VP: 0.000142 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):  5708
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2791.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.67E-013  atm-m3/mole
   Group Method:   4.55E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -10.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0921
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8734
   Biowin6 (MITI Non-Linear Model):   0.9095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9945
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 11.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3543 E-12 cm3/molecule-sec
      Half-Life =     1.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.05
      Log Koc:  1.232 

 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: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.669E+008  hours   (6.952E+006 days)
    Half-Life from Model Lake :  1.82E+009  hours   (7.585E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000121        27.4         1000       
   Water     32.5            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 625 hr




                    

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