ChemSpider 2D Image | LATIFOLICININ C ACID | C9H10O4

LATIFOLICININ C ACID

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID9010

More details:






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

(RS)-3-(4-Hydroxyphenyl)lactic acid
2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid [ACD/IUPAC Name]
2-Hydroxy-3-(4-hydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
2-hydroxy-3-(4-hydroxyphenyl)propionic acid
3-(4-Hydroxyphenyl)-DL-lactic acid
3-(p-hydroxyphenyl)-Lactic acid
a,4-Dihydroxybenzenepropanoic acid
Acide 2-hydroxy-3-(4-hydroxyphényl)propanoïque [French] [ACD/IUPAC Name]
b-(4-Hydroxyphenyl)lactic acid
b-(p-Hydroxyphenyl)-DL-lactic acid
More...

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

EP7PS9S776 [DBID]
UNII:EP7PS9S776 [DBID]
3X3113D870 [DBID]
A3VOM7SS3C [DBID]
C03672 [DBID]
CCRIS 4693 [DBID]
CHEBI:17385 [DBID]
H3253_SIGMA [DBID]
NSC 111175 [DBID]
NSC111175 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11545]
    • Safety:

      20/21/22 Novochemy [NC-11545]
      20/21/36/37/39 Novochemy [NC-11545]
      GHS07; GHS09 Novochemy [NC-11545]
      H332; H403 Novochemy [NC-11545]
      P301+P310; P337+P313 Novochemy [NC-11545]
      R52/53 Novochemy [NC-11545]
      Warning Novochemy [NC-11545]
    • Chemical Class:

      A 2-hydroxy carboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. ChEBI CHEBI:17385
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 414.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 218.6±21.1 °C
Index of Refraction: 1.617
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 69.6±3.0 dyne/cm
Molar Volume: 129.7±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  5.262e+005
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -10.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0627
   Biowin2 (Non-Linear Model)     :   0.9751
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3027  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5032
   Biowin6 (MITI Non-Linear Model):   0.5374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5670
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.0239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.657 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8158 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.312 (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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.292E+008  hours   (3.455E+007 days)
    Half-Life from Model Lake : 9.046E+009  hours   (3.769E+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       4.42e-005       5.26         1000       
   Water     33              208          1000       
   Soil      67              416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 393 hr




                    

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