ChemSpider 2D Image | 1-[4-(3-Chlorophenyl)-1-piperazinyl]-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol | C27H39ClN2O2

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

  • Molecular FormulaC27H39ClN2O2
  • Average mass459.064 Da
  • Monoisotopic mass458.270020 Da
  • ChemSpider ID11898310

More details:

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

1-[4-(3-Chlorophenyl)-1-piperazinyl]-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol [ACD/IUPAC Name]
1-[4-(3-Chlorophényl)-1-pipérazinyl]-3-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]-2-propanol [French] [ACD/IUPAC Name]
1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
1-[4-(3-Chlorphenyl)-1-piperazinyl]-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol [German] [ACD/IUPAC Name]
1-Piperazineethanol, 4-(3-chlorophenyl)-α-[[4-(1,1,3,3-tetramethylbutyl)phenoxy]methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 6150.35
ACD/KOC (pH 5.5): 9213.73
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 57227.16
ACD/KOC (pH 7.4): 85730.91
Polar Surface Area: 36 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 417.8±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) =  6.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-013  (Modified Grain method)
    Subcooled liquid VP: 4.36E-011 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):  0.01886
       log Kow used: 6.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.85  (KowWin est)
  Log Kaw used:  -11.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1412
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3438  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0812
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8028
 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):  5.81E-009 Pa (4.36E-011 mm Hg)
  Log Koa (Koawin est  ): 18.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  516 
       Octanol/air (Koa) model:  1.03E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 267.9832 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.737 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+005
      Log Koc:  5.047 

 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 = 3.923 (BCF = 8375)
       log Kow used: 6.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.045E+010  hours   (1.269E+009 days)
    Half-Life from Model Lake : 3.322E+011  hours   (1.384E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.99  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       0.0009          0.958        1000       
   Water     0.729           4.32e+003    1000       
   Soil      51.2            8.64e+003    1000       
   Sediment  48.1            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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