ChemSpider 2D Image | Cyclopropanepropiolic acid | C6H6O2

Cyclopropanepropiolic acid

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID555349

More details:






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

2-Propynoic acid, 3-cyclopropyl- [ACD/Index Name]
3-Cyclopropyl-2-propinsäure [German] [ACD/IUPAC Name]
3-Cyclopropyl-2-propynoic acid [ACD/IUPAC Name]
3-cyclopropylprop-2-ynoic acid
7358-93-2 [RN]
Acide 3-cyclopropyl-2-propynoïque [French] [ACD/IUPAC Name]
Cyclopropanepropiolic acid
MFCD03035228 [MDL number]
3-cyclopropylprop-2-ynoic acid(wx191412)
3-CYCLOPROPYLPROP-2-YNOICACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2145/0090071 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 248.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 118.2±14.7 °C
Index of Refraction: 1.538
Molar Refractivity: 27.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 87.7±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0499  (Modified Grain method)
    Subcooled liquid VP: 0.0955 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):  2.813e+004
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51974 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 :   7.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -5.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7678
   Biowin2 (Non-Linear Model)     :   0.8897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3204  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6176
   Biowin6 (MITI Non-Linear Model):   0.6953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8223
 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):  12.7 Pa (0.0955 mm Hg)
  Log Koa (Koawin est  ): 6.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.51E-006 
       Mackay model           :  1.88E-005 
       Octanol/air (Koa) model:  8.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0852 E-12 cm3/molecule-sec
      Half-Life =     1.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.697
      Log Koc:  0.886 

 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: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7788  hours   (324.5 days)
    Half-Life from Model Lake : 8.504E+004  hours   (3544 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.54            25.4         1000       
   Water     33.7            208          1000       
   Soil      64.7            416          1000       
   Sediment  0.0657          1.87e+003    0          
     Persistence Time: 322 hr




                    

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