ChemSpider 2D Image | 4-(4-Isopropyl-1-piperazinyl)phenol | C13H20N2O

4-(4-Isopropyl-1-piperazinyl)phenol

  • Molecular FormulaC13H20N2O
  • Average mass220.311 Da
  • Monoisotopic mass220.157562 Da
  • ChemSpider ID600478

More details:

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

267-750-0 [EINECS]
4-(4-Isopropyl-1-piperazinyl)phenol [ACD/IUPAC Name]
4-(4-Isopropyl-1-piperazinyl)phenol [German] [ACD/IUPAC Name]
4-(4-Isopropyl-1-pipérazinyl)phénol [French] [ACD/IUPAC Name]
4-(4-isopropylpiperazin-1-yl)phenol
4-(4-propan-2-yl-1-piperazinyl)phenol
4-[4-(1-Methylethyl)-1-piperazinyl]phenol
67914-97-0 [RN]
p-(4-Isopropyl-1-piperazinyl)phenol
Phenol, 4-[4-(1-methylethyl)-1-piperazinyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-907/14236005 [DBID]
CCRIS 4693 [DBID]
MLS000698522 [DBID]
SMR000231667 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 364.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 181.1±25.2 °C
    Index of Refraction: 1.560
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.11
    ACD/LogD (pH 7.4): 1.14
    ACD/BCF (pH 7.4): 3.13
    ACD/KOC (pH 7.4): 54.14
    Polar Surface Area: 27 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 203.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  9503
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.874E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3479
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   2.9936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0132
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4197
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 11.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.0889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.1454 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2000
      Log Koc:  3.301 

 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 = 0.711 (BCF = 5.144)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+008  hours   (7.941E+006 days)
    Half-Life from Model Lake : 2.079E+009  hours   (8.663E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       4.69e-005       1.13         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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