ChemSpider 2D Image | IBC 293 | C10H11N3O2

IBC 293

  • Molecular FormulaC10H11N3O2
  • Average mass205.213 Da
  • Monoisotopic mass205.085129 Da
  • ChemSpider ID2018348

More details:

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

1-(Propan-2-yl)-1H-1,2,3-benzotriazole-5-carboxylic acid
1-(propan-2-yl)-1H-benzotriazole-5-carboxylic acid
1H-1,2,3-Benzotriazole-5-carboxylic acid, 1-(1-methylethyl)- [ACD/Index Name]
1-ISOPROPYL-1H-1,2,3-BENZOTRIAZOLE-5-CARBOXYLIC ACID
1-Isopropyl-1H-benzotriazol-5-carbonsäure [German] [ACD/IUPAC Name]
1-Isopropyl-1H-benzotriazole-5-carb; oxylic acid
1-Isopropyl-1H-benzotriazole-5-carboxylic acid [ACD/IUPAC Name]
306935-41-1 [RN]
467235-05-8 [RN]
Acide 1-isopropyl-1H-benzotriazole-5-carboxylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_005244 [DBID]
SDCCGMLS-0066151.P001 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2469
      Highly selective agonist for GPR109B (HM74), human orphan G-protein-coupled receptor expressed in adipocytes. Selective for GPR109B over niacin receptor GPR109A (HM74A); EC50 values are 400 nM and > 1 ?M respectively. Inhibits isoproterenol-stimulated lipolysis in vitro in isolated human adipocytes. Tocris Bioscience 2469
      Highly selective agonist for GPR109B (HM74), human orphan G-protein-coupled receptor expressed in adipocytes. Selective for GPR109B over niacin receptor GPR109A (HM74A); EC50 values are 400 nM and > 1 muM respectively. Inhibits isoproterenol-stimulated lipolysis in vitro in isolated human adipocytes. Tocris Bioscience 2469
      Highly selective agonist for GPR109B (HM74), human orphan G-protein-coupled receptor expressed in adipocytes. Selective for GPR109B over niacin receptor GPR109A (HM74A); EC50 values are 400 nM and > 1 ?M respectively. Inhibits isoproterenol-stimulated lipolysis in vitro in isolated human adipocytes. Tocris Bioscience 2469
      Hydroxycarboxylic Acid Receptors Tocris Bioscience 2469
      Selective agonist for the GPR109B (HM74) receptor. Antilipolytic Tocris Bioscience 2469

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

Density: 1.4±0.1 g/cm3
Boiling Point: 413.9±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 204.1±21.2 °C
Index of Refraction: 1.655
Molar Refractivity: 54.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.02
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 149.6±7.0 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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-006  (Modified Grain method)
    Subcooled liquid VP: 4.6E-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):  930
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2507.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.939E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8267
   Biowin2 (Non-Linear Model)     :   0.9253
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4534
   Biowin6 (MITI Non-Linear Model):   0.3420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4904
 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):  0.00613 Pa (4.6E-005 mm Hg)
  Log Koa (Koawin est  ): 10.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.0046 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0174 
       Mackay model           :  0.0377 
       Octanol/air (Koa) model:  0.269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1648 E-12 cm3/molecule-sec
      Half-Life =     3.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0275 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.9
      Log Koc:  2.643 

 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: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.556E+006  hours   (3.148E+005 days)
    Half-Life from Model Lake : 8.243E+007  hours   (3.435E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.0022          81.1         1000       
   Water     23.6            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 702 hr

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