ChemSpider 2D Image | m-Anisaldehyde | C8H8O2

m-Anisaldehyde

  • Molecular FormulaC8H8O2
  • Average mass136.148 Da
  • Monoisotopic mass136.052429 Da
  • ChemSpider ID21106184

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

209-712-8 [EINECS]
3-Methoxybenzaldehyd [German] [ACD/IUPAC Name]
3-Methoxybenzaldehyde [ACD/IUPAC Name]
3-Méthoxybenzaldéhyde [French] [ACD/IUPAC Name]
591-31-1 [RN]
Benzaldehyde, 3-methoxy- [ACD/Index Name]
m-Anisaldehyde [ACD/IUPAC Name]
m-Methoxybenzaldehyde [ACD/IUPAC Name]
VHR CO1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

129658_ALDRICH [DBID]
64780_FLUKA [DBID]
AI3-52556 [DBID]
BRN 0606013 [DBID]
CCRIS 960 [DBID]
MFCD00003361 [DBID]
NSC 43794 [DBID]
NSC43794 [DBID]
W513105_ALDRICH [DBID]
ZINC01676373 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A13962
      36/38 Alfa Aesar A13962
      H315-H319 Alfa Aesar A13962
      IRRITANT, AIR SENSITIVE Matrix Scientific 015675
      Irritant/Store under Argon/Air Sensitive SynQuest 2615-1-W1, 66390
      P280g-P305+P351+P338 Alfa Aesar A13962
      Warning Alfa Aesar A13962
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13962
  • Gas Chromatography
    • Retention Index (Kovats):

      1171 (estimated with error: 89) NIST Spectra mainlib_228630, replib_34362, replib_109353
      1178.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 591311; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1187.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 591311; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1194 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 591311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri
      1198.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 591311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1235.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C ^ 8 K/min -> 115 0C (2 min) ^ 5K/min -> 280 0C (20 min); CAS no: 591311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri
    • Retention Index (Linear):

      1176 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>80C(1min) =>5C/min =>150C => 10C/min =>280C (4min); CAS no: 591311; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 54, 2006, 3391-3401.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 230.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 100.2±13.4 °C
Index of Refraction: 1.547
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.51
ACD/KOC (pH 5.5): 200.04
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 200.04
Polar Surface Area: 26 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 125.1±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) =  1.79
    Log Kow (Exper. database match) =  1.71
       Exper. Ref:  Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0742  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  231 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3010
       log Kow used: 1.71 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3096.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-007  atm-m3/mole
   Group Method:   2.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.416E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (exp database)
  Log Kaw used:  -4.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0993
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9251  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9470
   Biowin6 (MITI Non-Linear Model):   0.9594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6754
 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):  9.35 Pa (0.0701 mm Hg)
  Log Koa (Koawin est  ): 6.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-007 
       Octanol/air (Koa) model:  3.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-005 
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  3.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6150 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.26
      Log Koc:  1.367 

 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 = 0.617 (BCF = 4.137)
       log Kow used: 1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.15  hours   (1.298 days)
    Half-Life from Model Lake :      437.7  hours   (18.24 days)

 Removal In Wastewater Treatment:
    Total removal:               3.27  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            8.97         1000       
   Water     35.5            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0964          3.24e+003    0          
     Persistence Time: 365 hr




                    

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