ChemSpider 2D Image | 2-{4-[3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)propyl]-1-piperazinyl}ethanol | C21H32N2O

2-{4-[3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)propyl]-1-piperazinyl}ethanol

  • Molecular FormulaC21H32N2O
  • Average mass328.492 Da
  • Monoisotopic mass328.251465 Da
  • ChemSpider ID722481

More details:






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

1-Piperazineethanol, 4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]- [ACD/Index Name]
2-{4-[3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)propyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-[4-[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propyl]piperazin-1-yl]ethanol
345309-58-2 [RN]
AC1LGUHV
AGN-PC-0JWN53
AKOS005065756
CHEMBL1619589
JQTXFWSBYJZDFF-UHFFFAOYSA-N
MolPort-002-801-398
More...

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

AE-641/30115045 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 247.9±27.4 °C
Index of Refraction: 1.584
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.42
ACD/KOC (pH 5.5): 16.28
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 113.91
ACD/KOC (pH 7.4): 764.98
Polar Surface Area: 27 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 296.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  18.56
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-014  atm-m3/mole
   Group Method:   1.14E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6127
   Biowin2 (Non-Linear Model)     :   0.1092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7493  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5846  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2279
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5014
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  3.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.9804 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.555E+004
      Log Koc:  4.659 

 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 = 1.950 (BCF = 89.22)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.308E+012  hours   (3.879E+011 days)
    Half-Life from Model Lake : 1.015E+014  hours   (4.231E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       3.52e-008       1.02         1000       
   Water     3.78            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.36e+003 hr




                    

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