ChemSpider 2D Image | 4-(HYDROXYMETHYL)PHENYLACETIC ACID | C9H10O3

4-(HYDROXYMETHYL)PHENYLACETIC ACID

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID2532496

More details:






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

[4-(Hydroxymethyl)phenyl]acetic acid [ACD/IUPAC Name]
[4-(Hydroxymethyl)phenyl]essigsäure [German] [ACD/IUPAC Name]
4-(HYDROXYMETHYL)PHENYLACETIC ACID
73401-74-8 [RN]
Acide [4-(hydroxyméthyl)phényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-(hydroxymethyl)- [ACD/Index Name]
MFCD00065692 [MDL number]
[73401-74-8]
2-(4-(Hydroxymethyl)phenyl)acetic acid
2-[4-(hydroxymethyl)phenyl]acetic acid
More...

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

579610_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-18343]
    • Safety:

      20/21/22 Novochemy [NC-18343]
      20/21/36/37/39 Novochemy [NC-18343]
      26-37 Alfa Aesar H27531
      36/37/38 Alfa Aesar H27531
      GHS07; GHS09 Novochemy [NC-18343]
      H315-H319-H335 Alfa Aesar H27531
      H332; H403 Novochemy [NC-18343]
      IRRITANT Alfa Aesar H27531
      Irritant SynQuest 2729-1-X9, 68031
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27531
      P332+P313; P305+P351+P338 Novochemy [NC-18343]
      R36/37/38 SynQuest 2729-1-X9, 68031
      R52/53 Novochemy [NC-18343]
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 2729-1-X9, 68031
      Warning Alfa Aesar H27531
      Warning Novochemy [NC-18343]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27531

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

Density: 1.3±0.1 g/cm3
Boiling Point: 357.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 184.4±18.8 °C
Index of Refraction: 1.585
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.24
ACD/LogD (pH 7.4): -1.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 130.7±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.38E-005 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):  1.886e+005
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.367e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9545
   Biowin2 (Non-Linear Model)     :   0.9520
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2817  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0545  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4815
   Biowin6 (MITI Non-Linear Model):   0.5246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6448
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6264 E-12 cm3/molecule-sec
      Half-Life =     1.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.24E+008  hours   (1.767E+007 days)
    Half-Life from Model Lake : 4.626E+009  hours   (1.927E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.59e-005       26.7         1000       
   Water     33.2            208          1000       
   Soil      66.7            416          1000       
   Sediment  0.0591          1.87e+003    0          
     Persistence Time: 392 hr




                    

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