GBR-12935 C28H34N2O structure

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Molecular Formula C28H34N2O
Average mass 414.582 Da
Density 1.1±0.1 g/cm3
Boiling Point 540.6±50.0 °C at 760 mmHg
Flash Point 143.9±27.3 °C
Molar Refractivity 128.6±0.3 cm3
Polarizability 51.0±0.5 10-24cm3
Surface Tension 42.8±3.0 dyne/cm
Molar Volume 388.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-12242A
      10Mm in DMSO MedChem Express HY-12242A
  • Miscellaneous
    • Bio Activity:

      Dopamine reuptake inhibitor MedChem Express HY-12242A
      GBR 12935 is a potent, and selective dopamine reuptake inhibitor. MedChem Express
      GBR 12935 is a potent, and selective dopamine reuptake inhibitor.; IC50 value: ; Target: dopamine reuptake inhibitor; in vitro: The calculated Kd of [3H]GBR-12935 binding to CYP2D6 was 42.2 nM, indicating that GBR-12935 has a high affinity for CYP2D6. MedChem Express HY-12242A
      GBR 12935 is a potent, and selective dopamine reuptake inhibitor.;IC50 value: ;Target: dopamine reuptake inhibitor;In vitro: The calculated Kd of [3H]GBR-12935 binding to CYP2D6 was 42.2 nM, indicating that GBR-12935 has a high affinity for CYP2D6. The binding of [3H]GBR-12935 to CYP2D6 was decreased partially by substrates or inhibitors of CYP2D isoforms (quinine, quinidine, propranolol, bufuralol, imipramine, and desipramine) [1]. Co-perfusion of 100 microM GBR 12909 or GBR 12935 with either 100 microM sulpiride or raclopride produced a significant reduction in the GBR 12909 or GBR 12935 induced increase in the extracellular levels of dopamine to basal levels. In vitro, GBR 12909 (1-9 nM) dose-dependently inhibited active uptake of [3H]dopamine in homogenates of the nucleus accumbens [2].;In vivo: GBR 12935 elevated locomotion to a greater extent in C57BL/6J mice at the maximally active dose of 10 mg/kg. Locomotor stimulation by GBR 12935 remained consistent in both strains with MedChem Express HY-12242A
      Neuronal Signaling MedChem Express HY-12242A
      Neuronal Signaling; MedChem Express HY-12242A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 143.9±27.3 °C
Index of Refraction: 1.577
Molar Refractivity: 128.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 108.79
ACD/KOC (pH 5.5): 255.29
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 4958.61
ACD/KOC (pH 7.4): 11636.35
Polar Surface Area: 16 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 388.3±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) = 5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 511.56 (Adapted Stein & Brown method)
 Melting Pt (deg C): 218.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.22E-010 (Modified Grain method)
 Subcooled liquid VP: 1.4E-008 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): 0.6426
 log Kow used: 5.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.75042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.38 (KowWin est)
 Log Kaw used: -11.204 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.584
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2312
 Biowin2 (Non-Linear Model) : 0.0083
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7559 (months )
 Biowin4 (Primary Survey Model) : 2.6100 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3551
 Biowin6 (MITI Non-Linear Model): 0.0013
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.8126
 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): 1.87E-006 Pa (1.4E-008 mm Hg)
 Log Koa (Koawin est ): 16.584
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.61 
 Octanol/air (Koa) model: 9.42E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.983 
 Mackay model : 0.992 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 251.3225 E-12 cm3/molecule-sec
 Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.511 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.206E+006
 Log Koc: 6.793 

 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 = 3.443 (BCF = 2776)
 log Kow used: 5.38 (estimated)

 Volatilization from Water:
 Henry LC: 1.53E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.792E+009 hours (3.247E+008 days)
 Half-Life from Model Lake : 8.5E+010 hours (3.542E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 86.57 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 85.83 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 4.7e-005 1.02 1000 
 Water 4.56 1.44e+003 1000 
 Soil 64.5 2.88e+003 1000 
 Sediment 30.9 1.3e+004 0 
 Persistence Time: 4.07e+003 hr




 

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