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ChemSpider 2D Image | Chlorohaloperidol | C21H23Cl2NO2

Chlorohaloperidol

  • Molecular FormulaC21H23Cl2NO2
  • Average mass392.319 Da
  • Monoisotopic mass391.110596 Da
  • ChemSpider ID151606

More details:






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

1-(4-Chlorophenyl)-4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]-1-butanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-4-[4-(4-chlorophényl)-4-hydroxy-1-pipéridinyl]-1-butanone [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butan-1-one
1-(4-Chlorphenyl)-4-[4-(4-chlorphenyl)-4-hydroxy-1-piperidinyl]-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-(4-chlorophenyl)-4-(4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl)-
1-Butanone, 1-(4-chlorophenyl)-4-[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]- [ACD/Index Name]
59995-68-5 [RN]
Chlorohaloperidol
1-(3-(4-chlorobenzoyl)propyl)-4-hydroxy-4-(4-chlorophenyl)piperidine
1-(4-chlorophenyl)-4-(4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl)butan-1-one
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 550.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 286.7±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 10.28
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 90.76
ACD/KOC (pH 7.4): 516.49
Polar Surface Area: 41 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 311.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-012  (Modified Grain method)
    Subcooled liquid VP: 6.58E-010 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):  3.765
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.148E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -12.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1864
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4296  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4874  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0493
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9350
 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):  8.77E-008 Pa (6.58E-010 mm Hg)
  Log Koa (Koawin est  ): 16.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.2 
       Octanol/air (Koa) model:  1.83E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.1610 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285E+004
      Log Koc:  4.109 

 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 = 2.036 (BCF = 108.6)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.11E+010  hours   (3.379E+009 days)
    Half-Life from Model Lake : 8.847E+011  hours   (3.686E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       4.04e-005       2.23         1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.75e+003 hr




                    

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