ChemSpider 2D Image | trinexapac | C11H12O5

trinexapac

  • Molecular FormulaC11H12O5
  • Average mass224.210 Da
  • Monoisotopic mass224.068466 Da
  • ChemSpider ID10469309
  • Double-bond stereo - Double-bond stereo


More details:






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

104273-73-6 [RN]
112ZF04MPX
143294-89-7 [RN]
4-(Cyclopropylhydroxymethylene)-3,5-dioxocyclohexanecarboxylic acid
4-(Cyclopropyl-hydroxy-methylene)-3,5-dioxo-cyclohexanecarboxylic acid
4-[Cyclopropyl(hydroxy)methylen]-3,5-dioxocyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-[Cyclopropyl(hydroxy)methylene]-3,5-dioxocyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 4-[cyclopropyl(hydroxy)méthylène]-3,5-dioxocyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-(cyclopropylhydroxymethylene)-3,5-dioxo- [ACD/Index Name]
L6V CVTJ EVQ BV- AL6TJ [WLN]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a cyclopropyl(hydroxy)methylidene group at position 4. It is a metabolite of the plant growth regulator trinexapac-ethy l. ChEBI CHEBI:83454

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

Density: 1.6±0.1 g/cm3
Boiling Point: 467.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 250.7±25.2 °C
Index of Refraction: 1.637
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -2.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 143.9±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) =  -0.15
    Log Kow (Exper. database match) =  1.80
       Exper. Ref:  Tomlin,C (1997) pH2

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00123  (Modified Grain method)
    MP  (exp database):  144.4 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  1.73E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 2.62E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2356
       log Kow used: 1.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1300 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7794 mg/L
    Wat Sol (Exper. database match) =  1300.00
       Exper. Ref:  TOMLIN,C (1997); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-017  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.53E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (exp database)
  Log Kaw used:  -9.985  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8859
   Biowin2 (Non-Linear Model)     :   0.6637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1833  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9948  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7267
   Biowin6 (MITI Non-Linear Model):   0.6331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0293
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 11.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.2729 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.320 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.815 (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: 1.80 (expkow database)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.465E+008  hours   (1.444E+007 days)
    Half-Life from Model Lake :  3.78E+009  hours   (1.575E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       5.03e-005       2.38         1000       
   Water     25.2            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 687 hr




                    

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