ChemSpider 2D Image | melilotic acid | C9H10O3

melilotic acid

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID850

More details:

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

2-hydroxybenzenepropanoic acid
3-(2-Hydroxyphenyl)propanoic acid [ACD/IUPAC Name]
3-(2-Hydroxyphenyl)propansäure [German] [ACD/IUPAC Name]
3-(2-Hydroxyphenyl)propionate
3-(2-Hydroxyphenyl)propionic acid
495-78-3 [RN]
Acide 3-(2-hydroxyphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-hydroxy- [ACD/Index Name]
melilotic acid
(2E)-3-(2-Hydroxyphenyl)acrylic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CN1RK42MAD [DBID]
MFCD00014026 [DBID]
393533_ALDRICH [DBID]
AIDS017764 [DBID]
AIDS-017764 [DBID]
bmse000331 [DBID]
C01198 [DBID]
CHEBI:16104 [DBID]
Oprea1_380863 [DBID]
ST5406932 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 335.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 171.2±17.4 °C
Index of Refraction: 1.580
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.69
ACD/LogD (pH 7.4): -1.27
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: 55.9±3.0 dyne/cm
Molar Volume: 131.8±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  1.737e+004
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-012  atm-m3/mole
   Group Method:   1.07E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.581E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9116
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9647  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4897
   Biowin6 (MITI Non-Linear Model):   0.5341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6261
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2736 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.84
      Log Koc:  1.902 

 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: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.054E+008  hours   (2.939E+007 days)
    Half-Life from Model Lake : 7.695E+009  hours   (3.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       2.14e-005       5.93         1000       
   Water     25.1            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 688 hr

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