ChemSpider 2D Image | Lerisetron | C18H20N4

Lerisetron

  • Molecular FormulaC18H20N4
  • Average mass292.378 Da
  • Monoisotopic mass292.168793 Da
  • ChemSpider ID59389

More details:

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

143257-98-1 [RN]
1-Benzyl-2-(1-piperazinyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Benzyl-2-(1-piperazinyl)-1H-benzimidazole [ACD/IUPAC Name]
1-Benzyl-2-(1-pipérazinyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-Benzyl-2-(1-piperazinyl)benzimidazole
1-Benzyl-2-(piperazin-1-yl)-1H-benzimidazole
1H-Benzimidazole, 1-(phenylmethyl)-2-(1-piperazinyl)- [ACD/Index Name]
Lerisetron [INN] [Wiki]
Lerisetron [INN]
Q36R82SXRG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7059 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 502.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.4±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 89.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 7.18
ACD/KOC (pH 7.4): 60.40
Polar Surface Area: 33 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 239.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-010  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  116.6
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1367.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.023E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6850
   Biowin2 (Non-Linear Model)     :   0.3877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1121
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1896
 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):  7E-006 Pa (5.25E-008 mm Hg)
  Log Koa (Koawin est  ): 13.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.429 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.5152 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.721 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.241E+004
      Log Koc:  4.966 

 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 = 2.072 (BCF = 118.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.527E+008  hours   (3.136E+007 days)
    Half-Life from Model Lake : 8.212E+009  hours   (3.422E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.000235        0.824        1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.06            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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