ChemSpider 2D Image | 1-[4-(2-Chlorophenyl)-1-piperazinyl]-3-phenoxy-2-propanol | C19H23ClN2O2

1-[4-(2-Chlorophenyl)-1-piperazinyl]-3-phenoxy-2-propanol

  • Molecular FormulaC19H23ClN2O2
  • Average mass346.851 Da
  • Monoisotopic mass346.144806 Da
  • ChemSpider ID88698

More details:

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

1-[4-(2-Chlorophenyl)-1-piperazinyl]-3-phenoxy-2-propanol [ACD/IUPAC Name]
1-[4-(2-Chlorophényl)-1-pipérazinyl]-3-phénoxy-2-propanol [French] [ACD/IUPAC Name]
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenoxypropan-2-ol
1-[4-(2-Chlorphenyl)-1-piperazinyl]-3-phenoxy-2-propanol [German] [ACD/IUPAC Name]
1-Piperazineethanol, 4- (2-chlorophenyl)-α-(phenoxymethyl)-
1-Piperazineethanol, 4-(2-chlorophenyl)-α-(phenoxymethyl)- [ACD/Index Name]
1-Piperazineethanol, 4-(o-chlorophenyl)-α-phenoxymethyl-
4-(o-Chlorophenyl)-α-phenoxymethyl-1-piperazineethanol
1047-41-2 [RN]
10536-01-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 91349 [DBID]
NSC91349 [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: 523.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 270.2±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 41.35
ACD/KOC (pH 5.5): 248.72
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 424.15
ACD/KOC (pH 7.4): 2550.97
Polar Surface Area: 36 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 285.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 5.68E-009 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):  152.8
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1421.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.196E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4082
   Biowin2 (Non-Linear Model)     :   0.0387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8403  (months      )
   Biowin4 (Primary Survey Model) :   2.8174  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0741
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6397
 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):  7.57E-007 Pa (5.68E-009 mm Hg)
  Log Koa (Koawin est  ): 15.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.96 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1343 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1972
      Log Koc:  3.295 

 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 = 1.026 (BCF = 10.61)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.121E+011  hours   (8.839E+009 days)
    Half-Life from Model Lake : 2.314E+012  hours   (9.643E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       5.13e-006       1.28         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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