ChemSpider 2D Image | 1-[4-(Diphenylmethyl)-1-piperazinyl]-3-(3-methylphenoxy)-2-propanol | C27H32N2O2

1-[4-(Diphenylmethyl)-1-piperazinyl]-3-(3-methylphenoxy)-2-propanol

  • Molecular FormulaC27H32N2O2
  • Average mass416.555 Da
  • Monoisotopic mass416.246368 Da
  • ChemSpider ID2221664

More details:






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

1-[4-(Diphenylmethyl)-1-piperazinyl]-3-(3-methylphenoxy)-2-propanol [ACD/IUPAC Name]
1-[4-(Diphenylmethyl)-1-piperazinyl]-3-(3-methylphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-[4-(Diphénylméthyl)-1-pipérazinyl]-3-(3-méthylphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-[4-(Diphenylmethyl)piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
1-Piperazineethanol, 4-(diphenylmethyl)-α-[(3-methylphenoxy)methyl]- [ACD/Index Name]
1-(4-benzhydrylpiperazin-1-yl)-3-(m-tolyloxy)propan-2-ol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 583.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 306.6±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 125.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 53.20
ACD/KOC (pH 5.5): 287.45
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 608.09
ACD/KOC (pH 7.4): 3285.35
Polar Surface Area: 36 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 367.4±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  6.396
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -15.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7402
   Biowin2 (Non-Linear Model)     :   0.5471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8400  (months      )
   Biowin4 (Primary Survey Model) :   2.8186  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0666
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8351
 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):  2.48E-009 Pa (1.86E-011 mm Hg)
  Log Koa (Koawin est  ): 19.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+003 
       Octanol/air (Koa) model:  4.47E+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 = 286.4088 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.889 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    :  6.177E+005
      Log Koc:  5.791 

 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 = 1.883 (BCF = 76.3)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.61E+013  hours   (2.338E+012 days)
    Half-Life from Model Lake :  6.12E+014  hours   (2.55E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       7.04e-006       0.896        1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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