ChemSpider 2D Image | GR-103691 | C30H35N3O3

GR-103691

  • Molecular FormulaC30H35N3O3
  • Average mass485.617 Da
  • Monoisotopic mass485.267853 Da
  • ChemSpider ID3508735

More details:






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

[1,1'-Biphenyl]-4-carboxamide, 4'-acetyl-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]- [ACD/Index Name]
0Y0CM1A77L
162408-66-4 [RN]
4'-Acetyl-N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-[1,1'-biphenyl]-4-carboxamide
4'-Acetyl-N-{4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl}-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
4'-Acetyl-N-{4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl}-4-biphenylcarboxamide [ACD/IUPAC Name]
4'-Acétyl-N-{4-[4-(2-méthoxyphényl)-1-pipérazinyl]butyl}-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
4'-Acetyl-N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}biphenyl-4-carboxamide
GR-103691
MFCD00936840 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GR 103691 [DBID]
G0544_SIGMA [DBID]
NCGC00025004-01 [DBID]
Tocris-1109 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Moderately soluble in DMSO Axon Medchem 1347
      Soluble to 10 mM in DMSO Tocris Bioscience 1109
      Soluble to 10 mM in DMSO with gentle warming Tocris Bioscience 1109
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1347
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1347
      no pictogram Axon Medchem 1347
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1347
      Warning Axon Medchem 1347
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1109
      A potent and selective dopamine D3 receptor antagonist, with a Ki value of 0.3 nM and > 100- fold selectivity over D2 and D4 sites. Tocris Bioscience 1109
      D3 Receptors Tocris Bioscience 1109
      Dopamine Receptors Tocris Bioscience 1109
      Highly selective D3 antagonist Tocris Bioscience 1109

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

Density: 1.1±0.1 g/cm3
Boiling Point: 688.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 370.3±31.5 °C
Index of Refraction: 1.582
Molar Refractivity: 143.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 22.00
ACD/KOC (pH 5.5): 83.12
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 929.82
ACD/KOC (pH 7.4): 3512.73
Polar Surface Area: 62 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 428.9±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-016  (Modified Grain method)
    Subcooled liquid VP: 7.9E-013 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):  0.03712
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -17.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4547
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4816  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0867
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7758
 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):  1.05E-010 Pa (7.9E-013 mm Hg)
  Log Koa (Koawin est  ): 23.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E+004 
       Octanol/air (Koa) model:  2.55E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.3347 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.915 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.187E+005
      Log Koc:  5.340 

 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 = 2.407 (BCF = 255.1)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.057E+016  hours   (1.691E+015 days)
    Half-Life from Model Lake : 4.426E+017  hours   (1.844E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       1.09e-007       0.964        1000       
   Water     2.67            4.32e+003    1000       
   Soil      80.1            8.64e+003    1000       
   Sediment  17.3            3.89e+004    0          
     Persistence Time: 9.83e+003 hr




                    

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