ChemSpider 2D Image | allenolic acid | C13H12O3

allenolic acid

  • Molecular FormulaC13H12O3
  • Average mass216.233 Da
  • Monoisotopic mass216.078644 Da
  • ChemSpider ID86868

More details:

Featured data source
The Merck Index Online

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

2-Naphthalenepropanoic acid, 6-hydroxy- [ACD/Index Name]
3-(6-Hydroxy-2-naphthyl)propanoic acid [ACD/IUPAC Name]
3-(6-Hydroxy-2-naphthyl)propansäure [German] [ACD/IUPAC Name]
553-39-9 [RN]
6-Hydroxy-2-naphthalenepropanoic acid
6-Hydroxy-2-naphthalenepropionic acid
Acide 3-(6-hydroxy-2-naphtyl)propanoïque [French] [ACD/IUPAC Name]
allenolic acid
Amphihydroxynaphthyl-b-propionic Acid
2-Hydroxy-6-naphthalenepropionic acid
More...

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

I2MQT1CC3H [DBID]
C14613 [DBID]
NSC60458 [DBID]
UNII:I2MQT1CC3H [DBID]
UNII-I2MQT1CC3H [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 448.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 238.9±18.3 °C
Index of Refraction: 1.666
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 7.56
ACD/KOC (pH 5.5): 77.22
ACD/LogD (pH 7.4): -0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 58 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 165.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.05E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  967.2
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1491.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-013  atm-m3/mole
   Group Method:   7.39E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.662E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8878
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8925  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3572
   Biowin6 (MITI Non-Linear Model):   0.2558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4352
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 13.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  9.62 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.5885 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  868.5
      Log Koc:  2.939 

 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: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.165E+010  hours   (4.854E+008 days)
    Half-Life from Model Lake : 1.271E+011  hours   (5.296E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       1.95e-006       1.95         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.272           3.24e+003    0          
     Persistence Time: 774 hr

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