ChemSpider 2D Image | (2S)-1-[4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-1-piperazinyl]-3-(5-quinolinyloxy)-2-propanol | C31H33N3O2

(2S)-1-[4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-1-piperazinyl]-3-(5-quinolinyloxy)-2-propanol

  • Molecular FormulaC31H33N3O2
  • Average mass479.613 Da
  • Monoisotopic mass479.257263 Da
  • ChemSpider ID140957

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(5-Chinolinyloxy)-3-[4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-1-piperazinyl]-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-[4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-yl)-1-pipérazinyl]-3-(5-quinoléinyloxy)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-[4-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-1-piperazinyl]-3-(5-quinolinyloxy)-2-propanol [ACD/IUPAC Name]
1-Piperazineethanol, 4-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)-α-((5-quinolinyloxy)methyl)-, (S)-
1-Piperazineethanol, 4-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)-α-[(5-quinolinyloxy)methyl]-, (αS)- [ACD/Index Name]
(2S)-1-quinolin-5-yloxy-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-2-ol
154531-78-9 [RN]
1-PIPERAZINEETHANOL,4-(10,11-DIHYDRO-5H-DIBENZO[A,D]CYCLOHEPTEN-5-YL)-A-[(5-QUINOLINYLOXY)METHYL]-, (AS)-

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

CP 117227 [DBID]
CP-117227 [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: 672.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 360.3±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 144.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 114.18
ACD/KOC (pH 5.5): 326.38
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 3998.30
ACD/KOC (pH 7.4): 11428.75
Polar Surface Area: 49 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 393.7±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-017  (Modified Grain method)
    Subcooled liquid VP: 1.7E-014 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):  0.06293
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.169E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -19.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5087
   Biowin2 (Non-Linear Model)     :   0.0235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6493  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4071
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1433
 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):  2.27E-012 Pa (1.7E-014 mm Hg)
  Log Koa (Koawin est  ): 24.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  2.74E+011 
   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 = 362.7727 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.228 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    :  1.441E+007
      Log Koc:  7.159 

 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 = 2.333 (BCF = 215.1)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.714E+017  hours   (4.047E+016 days)
    Half-Life from Model Lake :  1.06E+019  hours   (4.415E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       2e-007          0.708        1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 9e+003 hr

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