ChemSpider 2D Image | mociprazine | C22H32N2O3

mociprazine

  • Molecular FormulaC22H32N2O3
  • Average mass372.501 Da
  • Monoisotopic mass372.241302 Da
  • ChemSpider ID62006

More details:

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

1-[(1-Ethinylcyclohexyl)oxy]-3-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
1-[(1-Ethynylcyclohexyl)oxy]-3-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propanol [ACD/IUPAC Name]
1-[(1-Éthynylcyclohexyl)oxy]-3-[4-(2-méthoxyphényl)-1-pipérazinyl]-2-propanol [French] [ACD/IUPAC Name]
1-[(1-Ethynylcyclohexyl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
1-Piperazineethanol, α-[[(1-ethynylcyclohexyl)oxy]methyl]-4-(2-methoxyphenyl)- [ACD/Index Name]
260-340-2 [EINECS]
56693-13-1 [RN]
a-(((1-Ethynylcyclohexyl)oxy)methyl)-4-(o-methoxyphenyl)-1-piperazineethanol
mociprazine [INN]
UNII:L3L0CM26R6
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 522.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.7±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 33.38
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 128.91
ACD/KOC (pH 7.4): 971.75
Polar Surface Area: 45 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 322.0±5.0 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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-011  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  137.3
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11138 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.710E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0810
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1187
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2496
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.24E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.7220 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.143 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  621.4
      Log Koc:  2.793 

 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 = 0.927 (BCF = 8.455)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.568E+012  hours   (1.07E+011 days)
    Half-Life from Model Lake : 2.802E+013  hours   (1.167E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       6.14e-007       0.905        1000       
   Water     7.12            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.181           3.89e+004    0          
     Persistence Time: 6.37e+003 hr

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