ChemSpider 2D Image | NCS-382 | C13H14O3

NCS-382

  • Molecular FormulaC13H14O3
  • Average mass218.249 Da
  • Monoisotopic mass218.094299 Da
  • ChemSpider ID4730868
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-(5-Hydroxy-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-yliden)essigsäure [German] [ACD/IUPAC Name]
(2E)-(5-Hydroxy-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-ylidene)acetic acid [ACD/IUPAC Name]
131733-92-1 [RN]
Acetic acid, 2-(5,7,8,9-tetrahydro-5-hydroxy-6H-benzocyclohepten-6-ylidene)-, (2E)- [ACD/Index Name]
Acide (2E)-(5-hydroxy-5,7,8,9-tétrahydro-6H-benzo[7]annulén-6-ylidène)acétique [French] [ACD/IUPAC Name]
(2E)-(5-hydroxy-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-ylidene)ethanoic acid
(E,RS)-(6,7,8,9-tetrahydro-5-hydroxy-5H-benzocyclohept-6-ylidene)acetic acid
[520505-01-5]
[D-Arg1,D-Trp7,9,Leu11]-Substance P |
[pGlu1]-Apelin-13 |
More...

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

NCS-382 [DBID] [Wiki]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      ?-Hydroxybutyric acid antagonist, anticonvulsant. Tocris Bioscience 0780, 780
      Antagonist of ?-hydroxybutyric acid Tocris Bioscience 0780, 780
      Antagonist of gamma-hydroxybutyric acid Tocris Bioscience 780
      GABAA and A-rho Receptors Tocris Bioscience 780
      gamma-Hydroxybutyric acid antagonist, anticonvulsant. Tocris Bioscience 780
      Ion Channels Tocris Bioscience 780
      Ligand-gated Ion Channels Tocris Bioscience 780

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 246.6±21.1 °C
Index of Refraction: 1.682
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.52
ACD/LogD (pH 7.4): -1.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 71.7±3.0 dyne/cm
Molar Volume: 162.8±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-008  (Modified Grain method)
    Subcooled liquid VP: 5.47E-007 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):  2084
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2300.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.699E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9793  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4182
   Biowin6 (MITI Non-Linear Model):   0.3737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3716
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.29E-005 Pa (5.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0411 
       Octanol/air (Koa) model:  1.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.598 
       Mackay model           :  0.767 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4061 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.707 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.38
      Log Koc:  1.437 

 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: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.407E+008  hours   (2.67E+007 days)
    Half-Life from Model Lake : 6.989E+009  hours   (2.912E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       6.73e-005       2.21         1000       
   Water     18.7            360          1000       
   Soil      81.2            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 753 hr




                    

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