ChemSpider 2D Image | Perastine | C20H25NO

Perastine

  • Molecular FormulaC20H25NO
  • Average mass295.419 Da
  • Monoisotopic mass295.193604 Da
  • ChemSpider ID364597

More details:

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

1-(2-(Diphenylmethoxy)-ethyl)piperidine
1-[2-(Diphenylmethoxy)ethyl]piperidin [German] [ACD/IUPAC Name]
1-[2-(Diphenylmethoxy)ethyl]piperidine [ACD/IUPAC Name]
1-[2-(Diphénylméthoxy)éthyl]pipéridine [French] [ACD/IUPAC Name]
4960-10-5 [RN]
BJ563H8V4W
Perastine [INN]
Perastine [INN]
Piperidine, 1-[2-(diphenylmethoxy)ethyl]- [ACD/Index Name]
1-(2-benzhydryloxyethyl)piperidine
More...

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

1785 [DBID]
4960105 [DBID]
NSC36136 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 395.5±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 116.4±26.0 °C
Index of Refraction: 1.559
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 2.37
ACD/KOC (pH 5.5): 9.92
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 77.44
ACD/KOC (pH 7.4): 324.29
Polar Surface Area: 12 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 282.5±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-006  (Modified Grain method)
    Subcooled liquid VP: 1.4E-005 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):  20.36
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -6.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3105
   Biowin2 (Non-Linear Model)     :   0.0377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0198
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5290
 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):  0.00187 Pa (1.4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00161 
       Octanol/air (Koa) model:  0.0463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0549 
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  0.788 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1026 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0844 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.304E+004
      Log Koc:  4.800 

 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 = 2.740 (BCF = 549.2)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.634E+005  hours   (1.098E+004 days)
    Half-Life from Model Lake : 2.874E+006  hours   (1.198E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0198          1.71         1000       
   Water     11.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  8.15            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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