ChemSpider 2D Image | (-)-Terreic acid | C7H6O4

(-)-Terreic acid

  • Molecular FormulaC7H6O4
  • Average mass154.120 Da
  • Monoisotopic mass154.026611 Da
  • ChemSpider ID82566

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(-)-Terreic acid
(1R,6S)-3-Hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2,5-dion [German] [ACD/IUPAC Name]
(1R,6S)-3-Hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione [ACD/IUPAC Name]
(1R,6S)-3-Hydroxy-4-méthyl-7-oxabicyclo[4.1.0]hept-3-ène-2,5-dione [French] [ACD/IUPAC Name]
121-40-4 [RN]
7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione, 3-hydroxy-4-methyl-, (1R,6S)- [ACD/Index Name]
Terreic Acid
XM2Y0DRJ7D
(1R)-3-Hydroxy-4-methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione
(1R,6S)-3-Hydroxy-4-methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione
More...

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

NCI60_002449 [DBID]
NSC 294734 [DBID]
NSC294734 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Brutons Tyrosine Kinase (BTK) Tocris Bioscience 1405
      Enzymes Tocris Bioscience 1405
      Kinases Tocris Bioscience 1405
      Selective inhibitor of Bruton's tyrosine kinase (BTK). Inhibits the interaction between PKCbII and BTK (IC50 ~ 30 mM) and the catalytic activity of BTK but does not affect the activity of PKC. Has lit tle effect on the activities of Lyn, Syk, PKA, casein kinase I, ERK1, ERK2 and p38 kinases. Tocris Bioscience 1405
      Selective inhibitor of Bruton's tyrosine kinase (BTK). Inhibits the interaction between PKCbII and BTK (IC50 ~ 30 mM) and the catalytic activity of BTK but does not affect the activity of PKC. Has little effect on the activities of Lyn, Syk, PKA, casein kinase I, ERK1, ERK2 and p38 kinases. Tocris Bioscience 1405
      Selective inhibitor of BTK Tocris Bioscience 1405

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

Density: 1.6±0.1 g/cm3
Boiling Point: 333.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.8±6.0 kJ/mol
Flash Point: 147.4±21.4 °C
Index of Refraction: 1.618
Molar Refractivity: 33.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.21
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 95.5±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-006  (Modified Grain method)
    MP  (exp database):  127 deg C
    Subcooled liquid VP: 4.17E-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):  1764
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -7.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4992
   Biowin2 (Non-Linear Model)     :   0.0834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6770
   Biowin6 (MITI Non-Linear Model):   0.5989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0729
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.0008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.0601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7606 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 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): 0.0302 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.492E-008  L/mol-sec
  Ka Half-Life at pH 7: 8.815E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.756 (BCF = 5.708)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+006  hours   (5.195E+004 days)
    Half-Life from Model Lake :  1.36E+007  hours   (5.667E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0114          2.53         1000       
   Water     24.4            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 679 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-006  (Modified Grain method)
    MP  (exp database):  127 deg C
    Subcooled liquid VP: 4.17E-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):  1764
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.598E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -7.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4992
   Biowin2 (Non-Linear Model)     :   0.0834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6770
   Biowin6 (MITI Non-Linear Model):   0.5989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0729
 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):  0.00556 Pa (4.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00054 
       Octanol/air (Koa) model:  0.0008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0191 
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  0.0601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7606 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 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): 0.0302 (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]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.492E-008  L/mol-sec
  Ka Half-Life at pH 7: 8.815E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.756 (BCF = 5.708)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+006  hours   (5.195E+004 days)
    Half-Life from Model Lake :  1.36E+007  hours   (5.667E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0114          2.53         1000       
   Water     24.4            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 679 hr

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