ChemSpider 2D Image | (R)-cizolirtine | C15H21N3O

(R)-cizolirtine

  • Molecular FormulaC15H21N3O
  • Average mass259.347 Da
  • Monoisotopic mass259.168457 Da
  • ChemSpider ID2301422
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-cizolirtine
148981-62-8 [RN]
Ethanamine, N,N-dimethyl-2-[(R)-(1-methyl-1H-pyrazol-5-yl)phenylmethoxy]- [ACD/Index Name]
N,N-Dimethyl-2-[(R)-(1-methyl-1H-pyrazol-5-yl)(phenyl)methoxy]ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-[(R)-(1-methyl-1H-pyrazol-5-yl)(phenyl)methoxy]ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-[(R)-(1-méthyl-1H-pyrazol-5-yl)(phényl)méthoxy]éthanamine [French] [ACD/IUPAC Name]
( -)-5-(alph-(2-(Dimethylamino)ethoxy)benzyl)-1-methylpyrazole.
142155-43-9 [RN]
cizolirtine [INN]
Cizolirtine [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WL3JTG8V2H [DBID]
UNII:WL3JTG8V2H [DBID]
UNII-WL3JTG8V2H [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 366.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 175.2±25.1 °C
Index of Refraction: 1.547
Molar Refractivity: 78.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.38
Polar Surface Area: 30 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 247.3±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000114 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):  7271
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9071.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.914E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1995
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0050
   Biowin6 (MITI Non-Linear Model):   0.0201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0995
 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):  0.0152 Pa (0.000114 mm Hg)
  Log Koa (Koawin est  ): 10.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000197 
       Octanol/air (Koa) model:  0.00582 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00708 
       Mackay model           :  0.0155 
       Octanol/air (Koa) model:  0.318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.9438 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  800.8
      Log Koc:  2.904 

 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 = 0.624 (BCF = 4.205)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.743E+007  hours   (7.262E+005 days)
    Half-Life from Model Lake : 1.901E+008  hours   (7.922E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000576        1.23         1000       
   Water     28.6            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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