Found 8 results

Search term: MF = 'C_{9}H_{5}O_{3}'
ChemSpider 2D Image | 3-Carboxy-1-(2,4-cyclopentadiene-2,3,4,5-tetraid-1-ylidene)-1-propanolate | C9H5O3

3-Carboxy-1-(2,4-cyclopentadiene-2,3,4,5-tetraid-1-ylidene)-1-propanolate

  • Molecular FormulaC9H5O3
  • Average mass161.137 Da
  • Monoisotopic mass161.026611 Da
  • ChemSpider ID4321726

  • Charge - Charge

More details:

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

3-Carboxy-1-(2,4-cyclopentadien-2,3,4,5-tetraid-1-yliden)-1-propanolat [German] [ACD/IUPAC Name]
3-Carboxy-1-(2,4-cyclopentadiene-2,3,4,5-tetraid-1-ylidene)-1-propanolate [ACD/IUPAC Name]
3-Carboxy-1-(2,4-cyclopentadiène-2,3,4,5-tétraid-1-ylidène)-1-propanolate [French] [ACD/IUPAC Name]
Butanoic acid, 4-(2,4-cyclopentadien-1-ylidene)-4-hydroxy-, ion(5-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 1.13E-005 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):  3523
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2448.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -8.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8999
   Biowin2 (Non-Linear Model)     :   0.9176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3565  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1230  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6837
   Biowin6 (MITI Non-Linear Model):   0.6985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9135
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.00237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.0920 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 0.102 (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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.415E+006  hours   (1.423E+005 days)
    Half-Life from Model Lake : 3.726E+007  hours   (1.552E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00712         1.01         1000       
   Water     23.5            208          1000       
   Soil      76.4            416          1000       
   Sediment  0.0709          1.87e+003    0          
     Persistence Time: 427 hr

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