PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | (-)-Chorismic acid | C10H10O6

(-)-Chorismic acid

  • Molecular FormulaC10H10O6
  • Average mass226.183 Da
  • Monoisotopic mass226.047745 Da
  • ChemSpider ID11542
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(-)-Chorismic acid
(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
(3R,4R)-3-[(1-Carboxyvinyl)oxy]-4-hydroxy-1,5-cyclohexadien-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R)-3-[(1-Carboxyvinyl)oxy]-4-hydroxy-1,5-cyclohexadiene-1-carboxylic acid [ACD/IUPAC Name]
(3R,4R)-3-[(1-Carboxyvinyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid
(3R-trans)-3-[(1-Carboxyethenyl)oxy]-4-hydroxy-1,5-cyclohexadiene-1-carboxylic Acid
1,5-Cyclohexadiene-1-carboxylic acid, 3-[(1-carboxyethenyl)oxy]-4-hydroxy-, (3R,4R)- [ACD/Index Name]
3-Enolpyruvic Ether of trans-3,4-Dihydroxycyclohexa-1,5-diene Carboxylic Acid
617-12-9 [RN]
Acide (3R,4R)-3-[(1-carboxyvinyl)oxy]-4-hydroxy-1,5-cyclohexadiène-1-carboxylique [French] [ACD/IUPAC Name]
More...

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

GI1BLY82Y1 [DBID]
bmse000075 [DBID]
C00251 [DBID]
C1761_SIGMA [DBID]
CHEBI:17333 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 556.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.3±6.0 kJ/mol
Flash Point: 225.7±23.6 °C
Index of Refraction: 1.603
Molar Refractivity: 52.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 151.2±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-009  (Modified Grain method)
    Subcooled liquid VP: 8.42E-008 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):  8.591e+005
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.665E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -14.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.2264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5798  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4123  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6200
   Biowin6 (MITI Non-Linear Model):   0.2780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7964
 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):  1.12E-005 Pa (8.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  39.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9745 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.126 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.097500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.019 Min
   Fraction sorbed to airborne particulates (phi): 0.931 (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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+013  hours   (9.863E+011 days)
    Half-Life from Model Lake : 2.582E+014  hours   (1.076E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.75e-008       0.581        1000       
   Water     34.4            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

Click to predict properties on the Chemicalize site






Advertisement