ChemSpider 2D Image | Rimcazole | C21H27N3

Rimcazole

  • Molecular FormulaC21H27N3
  • Average mass321.459 Da
  • Monoisotopic mass321.220490 Da
  • ChemSpider ID48221
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

5778
75859-04-0 [RN]
9-{3-[(3R,5S)-3,5-Dimethyl-1-piperazinyl]propyl}-9H-carbazol [German] [ACD/IUPAC Name]
9-{3-[(3R,5S)-3,5-Dimethyl-1-piperazinyl]propyl}-9H-carbazole [ACD/IUPAC Name]
9-{3-[(3R,5S)-3,5-Diméthyl-1-pipérazinyl]propyl}-9H-carbazole [French] [ACD/IUPAC Name]
9-{3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propyl}-9H-carbazole
9H-Carbazole, 9-[3-[(3R,5S)-3,5-dimethyl-1-piperazinyl]propyl]- [ACD/Index Name]
C3N1PS8CX1
cis-9-(3-(3,5-Dimethyl-1-piperazinyl)propyl)-9H-carbazole
Rimcazol [Spanish] [INN]
More...

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

MFCD00134185 [DBID]
NCGC00025187-01 [DBID]
Tocris-1497 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.7±28.7 °C
Index of Refraction: 1.628
Molar Refractivity: 99.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 6.34
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 20.38
ACD/KOC (pH 7.4): 86.99
Polar Surface Area: 20 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 281.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-009  (Modified Grain method)
    Subcooled liquid VP: 4.48E-007 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):  1.752
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.471 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-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3378
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0036  (months      )
   Biowin4 (Primary Survey Model) :   2.8512  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1015
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1421
 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):  5.97E-005 Pa (4.48E-007 mm Hg)
  Log Koa (Koawin est  ): 14.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0502 
       Octanol/air (Koa) model:  68.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 417.8670 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.430 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.153E+005
      Log Koc:  5.333 

 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 = 2.561 (BCF = 364.3)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.861E+008  hours   (2.859E+007 days)
    Half-Life from Model Lake : 7.485E+009  hours   (3.119E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       2.45e-005       0.614        1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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