ChemSpider 2D Image | L6X660925G | C23H32N2O6

L6X660925G

  • Molecular FormulaC23H32N2O6
  • Average mass432.510 Da
  • Monoisotopic mass432.226044 Da
  • ChemSpider ID45542

More details:

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

(±)-1-[3-(3,4,5-Trimethoxyphenoxy)-2-hydroxypropyl]-4-(2-methoxyphenyl)piperazine
(±)-4-(2-Methoxyphenyl)-a-[(3,4,5-trimethoxyphenoxy)methyl]-1-piperazineethanol
1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenoxy)-2-propanol [ACD/IUPAC Name]
1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(3,4,5-trimethoxyphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-[4-(2-Méthoxyphényl)-1-pipérazinyl]-3-(3,4,5-triméthoxyphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenoxy)propan-2-ol
1-Piperazineethanol, 4-(2-methoxyphenyl)-α-((3,4,5-trimethoxyphenoxy)methyl)-, (±)-
1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(3,4,5-trimethoxyphenoxy)methyl]- [ACD/Index Name]
68576-86-3 [RN]
enciprazine
More...

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

4820 [DBID]
WY 48624 [DBID]
934P53655T [DBID]
D-13112 [DBID]
T8Y60NC0Y2 [DBID]
Wy-48624 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 323.6±31.5 °C
Index of Refraction: 1.555
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.57
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 20.42
ACD/KOC (pH 7.4): 263.17
Polar Surface Area: 73 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 369.1±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  359.3
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  427.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -17.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9494
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6031  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5710
   Biowin6 (MITI Non-Linear Model):   0.1797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7756
 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):  3.72E-009 Pa (2.79E-011 mm Hg)
  Log Koa (Koawin est  ): 19.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  806 
       Octanol/air (Koa) model:  7.59E+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 = 340.1589 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.640 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    :  2.768E+004
      Log Koc:  4.442 

 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 = 0.215 (BCF = 1.641)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+016  hours   (5.976E+014 days)
    Half-Life from Model Lake : 1.565E+017  hours   (6.519E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.77e-008       0.755        1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.4            8.64e+003    1000       
   Sediment  0.0949          3.89e+004    0          
     Persistence Time: 3.09e+003 hr

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