ChemSpider 2D Image | 1-(4-Methyl-1-piperidinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol | C23H39NO2

1-(4-Methyl-1-piperidinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol

  • Molecular FormulaC23H39NO2
  • Average mass361.561 Da
  • Monoisotopic mass361.298065 Da
  • ChemSpider ID4021031

More details:

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

1-(4-Methyl-1-piperidinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol [ACD/IUPAC Name]
1-(4-Methyl-1-piperidinyl)-3-[4-(2,4,4-trimethyl-2-pentanyl)phenoxy]-2-propanol [German] [ACD/IUPAC Name]
1-(4-Méthyl-1-pipéridinyl)-3-[4-(2,4,4-triméthyl-2-pentanyl)phénoxy]-2-propanol [French] [ACD/IUPAC Name]
1-(4-Methylpiperidin-1-yl)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
1-Piperidineethanol, 4-methyl-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: 1.0±0.1 g/cm3
Boiling Point: 476.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.1±27.3 °C
Index of Refraction: 1.505
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 30.08
ACD/KOC (pH 5.5): 57.14
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 644.34
ACD/KOC (pH 7.4): 1224.02
Polar Surface Area: 33 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 370.6±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 3.61E-008 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):  0.2396
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-010  atm-m3/mole
   Group Method:   2.39E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.919E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -8.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2929
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8230  (months      )
   Biowin4 (Primary Survey Model) :   2.9378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2675
   Biowin6 (MITI Non-Linear Model):   0.0463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9841
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  99.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.4480 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.128E+004
      Log Koc:  4.495 

 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 = 3.474 (BCF = 2980)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.658E+006  hours   (1.941E+005 days)
    Half-Life from Model Lake : 5.082E+007  hours   (2.117E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00868         1.72         1000       
   Water     2.08            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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