ChemSpider 2D Image | Ebastine Related Compound D | C19H29NO2

Ebastine Related Compound D

  • Molecular FormulaC19H29NO2
  • Average mass303.439 Da
  • Monoisotopic mass303.219818 Da
  • ChemSpider ID14746924

More details:

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

1-(4-(tert-Butyl)phenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one
1-(4-tert-Butylphenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one
1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine
1-[4-(1,1-Dimethylethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-1-one
1-Butanone, 1-[4-(1,1-dimethylethyl)phenyl]-4-(4-hydroxy-1-piperidinyl)- [ACD/Index Name]
4-(4-Hydroxy-1-piperidinyl)-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanon [German] [ACD/IUPAC Name]
4-(4-Hydroxy-1-piperidinyl)-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanone [ACD/IUPAC Name]
4-(4-Hydroxy-1-pipéridinyl)-1-[4-(2-méthyl-2-propanyl)phényl]-1-butanone [French] [ACD/IUPAC Name]
97928-18-2 [RN]
Ebastine Related Compound D
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  • Miscellaneous

    • Safety:

      26-37-60 Alfa Aesar H54537
      36/37/38 Alfa Aesar H54537
      H315-H319-H335 Alfa Aesar H54537
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H54537
      Warning Alfa Aesar H54537

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

Density: 1.0±0.1 g/cm3
Boiling Point: 450.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.5±27.3 °C
Index of Refraction: 1.531
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.28
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 87.63
Polar Surface Area: 41 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 291.2±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-007 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):  101.8
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1782.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-013  atm-m3/mole
   Group Method:   7.73E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3795
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1992  (months      )
   Biowin4 (Primary Survey Model) :   3.0757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.1003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8152
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 14.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0506 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  981.7
      Log Koc:  2.992 

 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 = 1.227 (BCF = 16.88)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.319E+010  hours   (5.498E+008 days)
    Half-Life from Model Lake : 1.439E+011  hours   (5.997E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       3.49e-006       2.12         1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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