ChemSpider 2D Image | 7300 | C26H35N3O2

7300

  • Molecular FormulaC26H35N3O2
  • Average mass421.575 Da
  • Monoisotopic mass421.272919 Da
  • ChemSpider ID54808

More details:






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

(3-{[4-(2-Isopropoxyphenyl)-1-piperazinyl]methyl}phenyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(3-{[4-(2-Isopropoxyphenyl)-1-piperazinyl]methyl}phenyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
(3-{[4-(2-Isopropoxyphényl)-1-pipérazinyl]méthyl}phényl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
1-(2-Isopropoxyphenyl)-4-(3-(1-piperidinylcarbonyl)benzyl)piperazine
1-[3-[[4-[2-(1-Methylethoxy)phenyl]-1-piperazinyl]methyl]benzoyl]piperidine
134208-17-6 [RN]
7300
Mazapertine
Methanone, [3-[[4-[2-(1-methylethoxy)phenyl]-1-piperazinyl]methyl]phenyl]-1-piperidinyl- [ACD/Index Name]
N0X1XW704P
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 583.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.9±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 8.54
ACD/KOC (pH 5.5): 46.60
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 295.72
ACD/KOC (pH 7.4): 1614.35
Polar Surface Area: 36 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 373.6±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-011  (Modified Grain method)
    Subcooled liquid VP: 3.14E-009 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):  0.293
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.28E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -13.757  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4784
   Biowin2 (Non-Linear Model)     :   0.0770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9460  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2521
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8794
 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):  4.19E-007 Pa (3.14E-009 mm Hg)
  Log Koa (Koawin est  ): 18.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17 
       Octanol/air (Koa) model:  4.98E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.1869 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.816 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.45E+005
      Log Koc:  5.161 

 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 = 2.803 (BCF = 635)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.28E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.809E+012  hours   (1.17E+011 days)
    Half-Life from Model Lake : 3.064E+013  hours   (1.277E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       2.91e-007       0.894        1000       
   Water     3.52            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  6.05            3.89e+004    0          
     Persistence Time: 8.64e+003 hr




                    

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