PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | 3944 | C8H8O3

3944

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID10977

More details:






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

209-574-9 [EINECS]
3944
3-Anisic acid
3-Methoxybenzoesäure [German] [ACD/IUPAC Name]
3-Methoxybenzoic acid [ACD/IUPAC Name]
3-Methoxy-benzoic acid
586-38-9 [RN]
Acide 3-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-methoxy- [ACD/Index Name]
BZ4375000
More...

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

E2I36FH6QZ [DBID]
MFCD00002499 [DBID]
117714_ALDRICH [DBID]
64800_FLUKA [DBID]
AI3-24163 [DBID]
AIDS166535 [DBID]
AIDS-166535 [DBID]
BRN 0508838 [DBID]
CCRIS 4693 [DBID]
NSC 27014 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13966]
      white crystals, practically odourless Food and Agriculture Organization of the United Nations 3-Methoxybenzoic acid
    • Safety:

      20/21/22 Novochemy [NC-13966]
      20/21/36/37/39 Novochemy [NC-13966]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10767
      GHS07 Biosynth W-105374
      GHS07; GHS09 Novochemy [NC-13966]
      H302 Biosynth W-105374
      H332; H403 Novochemy [NC-13966]
      Harmful/Irritant SynQuest 2621-1-18, 82523
      P309+P311; P211; P242 Novochemy [NC-13966]
      R52/53 Novochemy [NC-13966]
      Warning Biosynth W-105374
      Warning Novochemy [NC-13966]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10767
  • Gas Chromatography
    • Retention Index (Kovats):

      1339 (estimated with error: 89) NIST Spectra mainlib_234788, replib_63233, replib_375010, replib_25444
    • Retention Index (Linear):

      1413 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 586389; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1404 (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: 586389; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 308.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 123.3±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: 2.02
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.63
ACD/LogD (pH 7.4): -1.03
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) =  2.02
       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):  0.000739  (Modified Grain method)
    MP  (exp database):  107 deg C
    BP  (exp database):  170 @ 10 mm Hg deg C
    Subcooled liquid VP: 0.0047 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):  1398
       log Kow used: 2.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  874.24 mg/L

 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]:  1.058E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (exp database)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.602
      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):  0.627 Pa (0.0047 mm Hg)
  Log Koa (Koawin est  ): 8.602
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-006 
       Octanol/air (Koa) model:  9.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000173 
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  0.00779 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2161 E-12 cm3/molecule-sec
      Half-Life =     1.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000278 (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: 2.02 (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:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.553           35.6         1000       
   Water     24.4            360          1000       
   Soil      75              720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 626 hr




                    

Click to predict properties on the Chemicalize site






Advertisement