ChemSpider 2D Image | 1-(4-Amino-3,5-dichlorophenyl)-2-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]ethanol | C22H29Cl2N3O4

1-(4-Amino-3,5-dichlorophenyl)-2-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]ethanol

  • Molecular FormulaC22H29Cl2N3O4
  • Average mass470.389 Da
  • Monoisotopic mass469.153503 Da
  • ChemSpider ID113993

More details:






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

1-(4-Amino-3,5-dichlorophenyl)-2-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]ethanol [ACD/IUPAC Name]
1-(4-Amino-3,5-dichlorophényl)-2-[4-(2,3,4-triméthoxybenzyl)-1-pipérazinyl]éthanol [French] [ACD/IUPAC Name]
1-(4-Amino-3,5-dichlorphenyl)-2-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]ethanol [German] [ACD/IUPAC Name]
1-Piperazineethanol, α-(4-amino-3,5-dichlorophenyl)-4-((2,3,4-trimethoxyphenyl)methyl)-
1-Piperazineethanol, α-(4-amino-3,5-dichlorophenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]- [ACD/Index Name]
104672-11-9 [RN]
4-amino-3,5-dichlorophenyl-4-((2,3,4-trimethoxyphenyl)methyl)-1-piperazineethanol
Xinchaunling
Xinchaunling (XC-1)
α-(4-Amino-3,5-dichlorophenyl)-4-((2,3,4-trimethoxyphenyl)methyl)-1-piperazaneethanol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 581.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.5±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 124.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 41.72
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 40.57
ACD/KOC (pH 7.4): 473.28
Polar Surface Area: 80 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 361.6±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-015  (Modified Grain method)
    Subcooled liquid VP: 1.18E-012 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):  437.5
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1490.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.720E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -20.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0690
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0875  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5148  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1585
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7779
 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):  1.57E-010 Pa (1.18E-012 mm Hg)
  Log Koa (Koawin est  ): 21.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+004 
       Octanol/air (Koa) model:  1.99E+009 
   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 = 405.0869 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.011 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    :  1.595E+004
      Log Koc:  4.203 

 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 = -0.078 (BCF = 0.836)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.406E+018  hours   (3.919E+017 days)
    Half-Life from Model Lake : 1.026E+020  hours   (4.276E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1e-009          0.634        1000       
   Water     33.3            4.32e+003    1000       
   Soil      66.6            8.64e+003    1000       
   Sediment  0.0961          3.89e+004    0          
     Persistence Time: 2.27e+003 hr




                    

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