ChemSpider 2D Image | BRL-15,572 | C25H27ClN2O

BRL-15,572

  • Molecular FormulaC25H27ClN2O
  • Average mass406.948 Da
  • Monoisotopic mass406.181183 Da
  • ChemSpider ID2887678

More details:

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

1-Piperazineethanol, 4-(3-chlorophenyl)-α-(diphenylmethyl)- [ACD/Index Name]
3-[4-(3-Chlorophenyl)-1-piperazinyl]-1,1-diphenyl-2-propanol [ACD/IUPAC Name]
3-[4-(3-Chlorophényl)-1-pipérazinyl]-1,1-diphényl-2-propanol [French] [ACD/IUPAC Name]
3-[4-(3-chlorophenyl)piperazin-1-yl]-1,1-diphenylpropan-2-ol
3-[4-(3-Chlorphenyl)-1-piperazinyl]-1,1-diphenyl-2-propanol [German] [ACD/IUPAC Name]
734517-40-9 [RN]
BRL-15,572 [Wiki]
BRL-15572
LY8CZE6XUD
UNII:LY8CZE6XUD
More...

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

CHEBI:64060 [DBID]
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT<smallsub>1D</smallsub> antagonist, displa ying 60-fold selectivity over h5-HT<smallsub>1B</smallsub>, and exhibiting little or no affinity for a range of other receptor types. ChEBI CHEBI:64060
      An N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displa; ying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64060
      An N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, a nd exhibiting little or no affinity for a range of other receptor types. ChEBI CHEBI:64060

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 305.0±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 495.50
ACD/KOC (pH 5.5): 1338.01
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6746.24
ACD/KOC (pH 7.4): 18217.05
Polar Surface Area: 27 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 341.2±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-013  (Modified Grain method)
    Subcooled liquid VP: 6E-011 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):  2.901
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.118E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -12.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4304
   Biowin2 (Non-Linear Model)     :   0.0191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7128  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5900  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3180
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1841
 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):  8E-009 Pa (6E-011 mm Hg)
  Log Koa (Koawin est  ): 17.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  375 
       Octanol/air (Koa) model:  3.63E+004 
   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 = 244.5664 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   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    :  1.813E+005
      Log Koc:  5.258 

 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 = 2.246 (BCF = 176.2)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+011  hours   (6.358E+009 days)
    Half-Life from Model Lake : 1.665E+012  hours   (6.936E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00025         1.05         1000       
   Water     3.43            4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.84            3.89e+004    0          
     Persistence Time: 8.65e+003 hr

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