ChemSpider 2D Image | Sibopirdine | C23H18N4

Sibopirdine

  • Molecular FormulaC23H18N4
  • Average mass350.416 Da
  • Monoisotopic mass350.153137 Da
  • ChemSpider ID169416

More details:






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

122955-18-4 [RN]
5,5-Bis(4-pyridinylmethyl)-5H-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridin [German] [ACD/IUPAC Name]
5,5-Bis(4-pyridinylmethyl)-5H-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridine [ACD/IUPAC Name]
5,5-Bis(4-pyridinylméthyl)-5H-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridine [French] [ACD/IUPAC Name]
5H-Cyclopenta[1,2-b:5,4-b']dipyridine, 5,5-bis(4-pyridinylmethyl)- [ACD/Index Name]
7076
7IKM67CSEQ
Sibopirdine [Wiki]
SIBOPIRDINE ANHYDROUS
14476-38-1 [RN]
More...

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

Exp 9121 [DBID]
X 9121 [DBID]
X-9121 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 591.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 265.4±20.3 °C
Index of Refraction: 1.680
Molar Refractivity: 104.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 50.05
ACD/KOC (pH 5.5): 380.65
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 205.45
ACD/KOC (pH 7.4): 1562.39
Polar Surface Area: 52 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 276.3±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-010  (Modified Grain method)
    Subcooled liquid VP: 2.26E-008 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):  5.632
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01337 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.793E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1122
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2063  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9767  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3931
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4865
 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):  3.01E-006 Pa (2.26E-008 mm Hg)
  Log Koa (Koawin est  ): 19.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  6.41E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6787 E-12 cm3/molecule-sec
      Half-Life =     1.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.519E+004
      Log Koc:  4.930 

 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 = 2.211 (BCF = 162.6)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+014  hours   (8.097E+012 days)
    Half-Life from Model Lake :  2.12E+015  hours   (8.833E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       5.48e-010       45.2         1000       
   Water     4.31            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.02            3.89e+004    0          
     Persistence Time: 7.92e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form