ChemSpider 2D Image | Blonanserin | C23H30FN3

Blonanserin

  • Molecular FormulaC23H30FN3
  • Average mass367.503 Da
  • Monoisotopic mass367.242371 Da
  • ChemSpider ID111697

More details:

Featured data source
The Merck Index Online

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

132810-10-7 [RN]
1-ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine
2-(4-Ethyl-1-piperazinyl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine [ACD/IUPAC Name]
2-(4-Éthyl-1-pipérazinyl)-4-(4-fluorophényl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine [French] [ACD/IUPAC Name]
2-(4-Ethyl-1-piperazinyl)-4-(4-fluorphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin [German] [ACD/IUPAC Name]
2-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine
AQ316B4F8C
Blonanserin [INN] [JAN] [USAN] [Wiki]
blonanserina [Spanish] [INN]
blonansérine [French] [INN]
More...

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

7563 [DBID]
AD 5423 [DBID]
AD-5423 [DBID]
D01176 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 540.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 280.9±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 19.07
ACD/KOC (pH 5.5): 50.67
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4039.24
ACD/KOC (pH 7.4): 10731.23
Polar Surface Area: 19 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 335.4±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-009  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  0.03358
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -8.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4427
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7253  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0430  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1625
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9477
 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):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.8357 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.108 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   410.669983 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.018 Min
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.033E+006
      Log Koc:  6.702 

 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 = 3.952 (BCF = 8957)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.97E+006  hours   (2.488E+005 days)
    Half-Life from Model Lake : 6.513E+007  hours   (2.714E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.000228        0.0612       1000       
   Water     1.42            4.32e+003    1000       
   Soil      50.8            8.64e+003    1000       
   Sediment  47.8            3.89e+004    0          
     Persistence Time: 9.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement