ChemSpider 2D Image | Haloperidol metabolite I | C11H14ClNO

Haloperidol metabolite I

  • Molecular FormulaC11H14ClNO
  • Average mass211.688 Da
  • Monoisotopic mass211.076385 Da
  • ChemSpider ID35086

More details:






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

254-479-8 [EINECS]
39512-49-7 [RN]
4-(4-Chlorophenyl)-4-hydroxypiperidine
4-(4-Chlorophenyl)-4-piperidinol [ACD/IUPAC Name]
4-(4-Chlorophényl)-4-pipéridinol [French] [ACD/IUPAC Name]
4-(4-Chlorophenyl)piperidin-4-ol
4-(4-Chlorphenyl)-4-piperidinol [German] [ACD/IUPAC Name]
4-(para-Chlorophenyl)-4-hydroxypiperidine
4-(p-Chlorophenyl)-4-hydroxypiperidine
4-(p-Chlorophenyl)-4-piperidinol
More...

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

MFCD00006001 [DBID]
UND92FKS0W [DBID]
C66056_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge1_002157 [DBID]
NSC89568 [DBID]
SDCCGMLS-0065872.P001 [DBID]
UNII:UND92FKS0W [DBID]
UNII-UND92FKS0W [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: 344.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 162.1±27.9 °C
Index of Refraction: 1.572
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -1.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 32 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 174.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-005 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):  8142
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76094 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 :   3.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.314E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -8.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4342
   Biowin2 (Non-Linear Model)     :   0.0675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.0942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5849
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.0146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.8846 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264
      Log Koc:  2.422 

 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 = 0.813 (BCF = 6.499)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+007  hours   (9.465E+005 days)
    Half-Life from Model Lake : 2.478E+008  hours   (1.033E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000377        2.7          1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.4e+003 hr




                    

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