ChemSpider 2D Image | Perlapine | C19H21N3

Perlapine

  • Molecular FormulaC19H21N3
  • Average mass291.390 Da
  • Monoisotopic mass291.173553 Da
  • ChemSpider ID15291

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

11H-Dibenz[b,e]azepine, 6- (4-methyl-1-piperazinyl)-
11H-Dibenz[b,e]azepine, 6-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1977-11-3 [RN]
2825
4N8UJJ27IM
6-(4-Methyl-1-piperazinyl)-11H-dibenz[b,e]azepine
6-(4-Methyl-1-piperazinyl)-11H-dibenzo[b,e]azepin [German] [ACD/IUPAC Name]
6-(4-Methyl-1-piperazinyl)-11H-dibenzo[b,e]azepine [ACD/IUPAC Name]
6-(4-Méthyl-1-pipérazinyl)-11H-dibenzo[b,e]azépine [French] [ACD/IUPAC Name]
6-(4-Methylpiperazin-1-yl)-11H-dibenzo[b,e]azepine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AW 14333 [DBID]
HF 2333 [DBID]
MP 11 [DBID]
AIDS128620 [DBID]
AIDS-128620 [DBID]
BRN 0434631 [DBID]
D01438 [DBID]
HF-2333 [DBID]
MP-11 [DBID]
NSC 291840 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      DREADDs Tocris Bioscience 5549
      Potent and selective hM3Dq DREADD agonist Tocris Bioscience 5549
      Potent and selective hM3Dq DREADD agonist (EC50 = 2.8 nM). Exhibits >10,000-fold selectivity for hM3Dq over hM3. Tocris Bioscience 5549
      Product Type Tocris Bioscience 5549
  • Gas Chromatography
    • Retention Index (Linear):

      2421 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 1977113; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.1±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 90.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.40
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 10.11
ACD/KOC (pH 7.4): 101.94
Polar Surface Area: 19 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 249.8±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-007  (Modified Grain method)
    MP  (exp database):  137 deg C
    Subcooled liquid VP: 4.14E-006 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):  35.09
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.376E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -9.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4582
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2256  (months      )
   Biowin4 (Primary Survey Model) :   3.0708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1502
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6836
 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):  0.000552 Pa (4.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00543 
       Octanol/air (Koa) model:  0.871 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.303 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.0623 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.226E+005
      Log Koc:  5.626 

 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 = 1.547 (BCF = 35.22)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+008  hours   (7.268E+006 days)
    Half-Life from Model Lake : 1.903E+009  hours   (7.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       3.26e-005       1.36         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

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