ChemSpider 2D Image | PD 81,723 | C14H12F3NOS

PD 81,723

  • Molecular FormulaC14H12F3NOS
  • Average mass299.311 Da
  • Monoisotopic mass299.059174 Da
  • ChemSpider ID108849

More details:

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

(2-Amino-4,5-dimethyl-3-thienyl)[3-(trifluormethyl)phenyl]methanon [German] [ACD/IUPAC Name]
(2-amino-4,5-dimethyl-3-thienyl)-[3-(trifluoromethyl)phenyl]methanone
(2-Amino-4,5-dimethyl-3-thienyl)[3-(trifluoromethyl)phenyl]methanone [ACD/IUPAC Name]
(2-Amino-4,5-diméthyl-3-thiényl)[3-(trifluorométhyl)phényl]méthanone [French] [ACD/IUPAC Name]
132861-87-1 [RN]
Methanone, (2-amino-4,5-dimethyl-3-thienyl)(3-(trifluoromethyl)phenyl)-
Methanone, (2-amino-4,5-dimethyl-3-thienyl)[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
MFCD01321053 [MDL number]
PD 81,723
(2-amino-4,5-dimethyl-3-thiophenyl)-[3-(trifluoromethyl)phenyl]methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PD 81723 [DBID]
NCGC00025124-01 [DBID]
Tocris-1363 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1363
      Adenosine A1 Receptors Tocris Bioscience 1363
      Adenosine Receptors Tocris Bioscience 1363
      Allosteric potentiator at the adenosine A1 receptor; acts via agonist-dependent and -independent mechanisms. Enhances agonist affinity for, and increased t? of dissociation from, the receptor. Also inhibits basal and forskolin-stimulated adenylyl cyclase (AC) activity in A1 receptors expressed in CHO cells, possibly via direct potentiation of constitutive receptor activity or by direct inhibition of AC. Active in vivo. Tocris Bioscience 1363
      Allosteric potentiator at the adenosine A1 receptor; acts via agonist-dependent and -independent mechanisms. Enhances agonist affinity for, and increased t½ of dissociation from, the receptor. Also in hibits basal and forskolin-stimulated adenylyl cyclase (AC) activity in A1 receptors expressed in CHO cells, possibly via direct potentiation of constitutive receptor activity or by direct inhibition of AC. Active in vivo. Tocris Bioscience 1363
      Allosteric potentiator of A1 receptors Tocris Bioscience 1363

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

Density: 1.3±0.1 g/cm3
Boiling Point: 411.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 202.8±28.7 °C
Index of Refraction: 1.564
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1349.43
ACD/KOC (pH 5.5): 6055.63
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1349.43
ACD/KOC (pH 7.4): 6055.63
Polar Surface Area: 71 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 225.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  3.846
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.966 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.577E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -6.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0329
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7176  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0503
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9589
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3149
      Log Koc:  3.498 

 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 = 1.623 (BCF = 41.98)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+005  hours   (1.068E+004 days)
    Half-Life from Model Lake : 2.798E+006  hours   (1.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0045          1.28         1000       
   Water     4.77            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  2.73            3.89e+004    0          
     Persistence Time: 6.44e+003 hr

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