ChemSpider 2D Image | b-Resorcylaldehyde | C7H6O3

b-Resorcylaldehyde

  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID6943

More details:



Featured data source



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

2,4-Dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
2,4-Dihydroxybenzaldehyde [ACD/IUPAC Name]
2,4-Dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 2,4-dihydroxy- [ACD/Index Name]
b-Resorcylaldehyde
β-Resorcylaldehyde
?-Resorcylaldehyde
[95-01-2]
¦Â-Resorcylaldehyde
13221-86-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

168637_ALDRICH [DBID]
37513_FLUKA [DBID]
AI3-24367 [DBID]
AIDS017923 [DBID]
AIDS-017923 [DBID]
AP-065/40195541 [DBID]
BRN 0878548 [DBID]
MFCD00011686 [DBID]
NSC 8690 [DBID]
NSC8690 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      cream to light brown solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. May be air sensitive. Combustible. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 400 mg kg-1, ORL-MUS LD50 1380 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A12868
      26-36/37 Alfa Aesar A12868
      26-36/37-60 Alfa Aesar A12868
      GHS07 Biosynth W-100175
      H302; H315; H319; H335 Biosynth W-100175
      H302-H315-H319-H335 Alfa Aesar A12868
      Irritant SynQuest 2615-1-21
      P261; P305+P351+P338 Biosynth W-100175
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12868
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12868
      Warning Biosynth W-100175
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12868
      Xn Abblis Chemicals AB1002008
  • Gas Chromatography
    • Retention Index (Kovats):

      1423 (estimated with error: 89) NIST Spectra mainlib_229674, replib_76258, replib_153034, replib_362903
      1362 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.13 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 30 C; End T: 280 C; End time: 3 min; Start time: 2 min; CAS no: 95012; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 4. Fractionation, characterization, and quantitation of volatiles from uncured and cured beef and chicken, J. Agric. Food Chem., 41(6), 1993, 939-945.) 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: 350.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 165.9±16.1 °C
Index of Refraction: 1.674
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.30
ACD/KOC (pH 5.5): 143.89
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 3.72
ACD/KOC (pH 7.4): 73.33
Polar Surface Area: 58 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 98.0±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-005  (Modified Grain method)
    MP  (exp database):  135 deg C
    Subcooled liquid VP: 0.000472 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):  1.61e+004
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2297e+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 :   1.83E-010  atm-m3/mole
   Group Method:   4.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.177E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -8.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1980
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0290  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8657
   Biowin6 (MITI Non-Linear Model):   0.9321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8338
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 9.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.0817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7438 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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 = 0.476 (BCF = 2.99)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.76E+006  hours   (1.567E+005 days)
    Half-Life from Model Lake : 4.102E+007  hours   (1.709E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00374         1.25         1000       
   Water     28.9            360          1000       
   Soil      71              720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 645 hr




                    

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