ChemSpider 2D Image | p-Anisate | C8H8O3

p-Anisate

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID10181338

More details:



Featured data source



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

100-09-4 [RN]
215-618-8 [EINECS]
4-10-00-00346 [Beilstein]
4-Anisic acid
4-Methoxybenzoesäure [German] [ACD/IUPAC Name]
4-Methoxybenzoic acid [ACD/IUPAC Name]
Acide 4-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-methoxy- [ACD/Index Name]
draconic acid
p-Anisate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

10550_FLUKA [DBID]
117390_ALDRICH [DBID]
84688_FLUKA [DBID]
AI3-00893 [DBID]
bmse000356 [DBID]
BRN 0508910 [DBID]
Jsp000058 [DBID]
MFCD00002542 [DBID]
NSC 32742 [DBID]
TL8006996 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals with practically no odour Food and Agriculture Organization of the United Nations 4-Methoxybenzoic acid
      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15697
      GHS07 Biosynth Q-200490
      H315; H319; H335 Biosynth Q-200490
      Harmful/Irritant SynQuest 2621-1-Y2, 62433
      IRRITANT Matrix Scientific 082138
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200490
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-200490
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15697
      Xi Abblis Chemicals AB1002335
  • Gas Chromatography
    • Retention Index (Kovats):

      1339 (estimated with error: 89) NIST Spectra mainlib_228565, replib_21559, replib_374999, replib_63234
    • Retention Index (Normal Alkane):

      1396 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min => 85C => 1C/min =>145C => 3C/min =>250C; CAS no: 100094; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Guyot, C.; Scheirman, V.; Collin, S., Floral origin markers of heather honeys: Calluna vulgaris and Erica arborea, Food Chem., 64, 1999, 3-11.) NIST Spectra nist ri
      1453 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 100094; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
    • Retention Index (Linear):

      1441 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 100094; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri
      1489 (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: 5 K/min; Start T: 35 C; End T: 270 C; End time: 20 min; CAS no: 100094; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alves, R.J.V.; Pinto, A.C.; da Costa, A.V.M.; Rezende, C.M., Zizyphus mauritiana Lam. (Rhamnaceae) and the chemical composition of its floral fecal odor, J. Braz. Chem. Soc., 16(3B), 2005, 654-656.) 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: 278.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 115.5±13.3 °C
Index of Refraction: 1.546
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 21.78
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 126.0±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) =  1.96
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000144  (Modified Grain method)
    MP  (exp database):  185 deg C
    BP  (exp database):  276.5 deg C
    Subcooled liquid VP: 0.00673 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):  1573
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  530 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  874.24 mg/L
    Wat Sol (Exper. database match) =  530.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   3.70E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.833E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9839
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8927  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8650
   Biowin6 (MITI Non-Linear Model):   0.9169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8184
 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):  0.897 Pa (0.00673 mm Hg)
  Log Koa (Koawin est  ): 8.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  8.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  0.00679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3119 E-12 cm3/molecule-sec
      Half-Life =     1.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.32
      Log Koc:  1.013 

 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: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.952E+004  hours   (813.3 days)
    Half-Life from Model Lake :  2.13E+005  hours   (8877 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.539           27.6         1000       
   Water     25.3            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 609 hr




                    

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