ChemSpider 2D Image | phenylpropiolic acid | C9H6O2

phenylpropiolic acid

  • Molecular FormulaC9H6O2
  • Average mass146.143 Da
  • Monoisotopic mass146.036774 Da
  • ChemSpider ID62682

More details:

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

2-Propynoic acid, 3-phenyl- [ACD/Index Name]
3-Phenyl-2-propinsäure [German] [ACD/IUPAC Name]
3-Phenyl-2-propynoic acid [ACD/IUPAC Name]
3-Phenylprop-2-ynoic acid
3-phenyl-propiolic acid
Acide 3-phényl-2-propynoïque [French] [ACD/IUPAC Name]
b-phenylpropargylic acid
phenylpropiolic acid
phenyl-propiolic acid
β-phenylpropargylic acid

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

78982_FLUKA [DBID]
AD-266/40164861 [DBID]
AI3-17875 [DBID]
MFCD00004361 [DBID]
NSC 13669 [DBID]
NSC13669 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 302.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 151.0±16.9 °C
Index of Refraction: 1.603
Molar Refractivity: 40.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 117.4±5.0 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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00055  (Modified Grain method)
    Subcooled liquid VP: 0.0027 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):  8929
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6451.4 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 :   7.48E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.185E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -6.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2628  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0273  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4996
   Biowin6 (MITI Non-Linear Model):   0.5105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7639
 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):  0.36 Pa (0.0027 mm Hg)
  Log Koa (Koawin est  ): 8.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000301 
       Mackay model           :  0.000666 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9900 E-12 cm3/molecule-sec
      Half-Life =     0.973 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.679 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.29
      Log Koc:  1.684 

 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: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.463E+004  hours   (3943 days)
    Half-Life from Model Lake : 1.032E+006  hours   (4.302E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.224           22.7         1000       
   Water     27              208          1000       
   Soil      72.7            416          1000       
   Sediment  0.0621          1.87e+003    0          
     Persistence Time: 404 hr


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