ChemSpider 2D Image | 1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(dipentylamino)-2-propanol | C22H38N2O

1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(dipentylamino)-2-propanol

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID195307

More details:

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

1(2H)-Quinolineethanol, α-[(dipentylamino)methyl]-3,4-dihydro- [ACD/Index Name]
1-(3,4-Dihydro-1(2H)-chinolinyl)-3-(dipentylamino)-2-propanol [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-3-(dipentylamino)-2-propanol [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-3-(dipentylamino)-2-propanol [ACD/IUPAC Name]
1-(3,4-dihydro-2h-quinolin-1-yl)-3-(dipentylamino)propan-2-ol
1-(3,4-DIHYDROQUINOLIN-1(2H)-YL)-3-(DIPENTYLAMINO)PROPAN-2-OL
5430-99-9 [RN]
6290-24-0 [RN]

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

NSC13473 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 464.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 201.2±19.0 °C
Index of Refraction: 1.524
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 37.39
ACD/KOC (pH 5.5): 65.11
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 1289.25
ACD/KOC (pH 7.4): 2245.08
Polar Surface Area: 27 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 351.6±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  0.9419
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.315 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -9.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6023
   Biowin2 (Non-Linear Model)     :   0.2737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6055  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1335
   Biowin6 (MITI Non-Linear Model):   0.0435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6249
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.2290 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.124 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.639E+004
      Log Koc:  4.215 

 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 = 2.020 (BCF = 104.7)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.374E+007  hours   (2.656E+006 days)
    Half-Life from Model Lake : 6.953E+008  hours   (2.897E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.004           0.804        1000       
   Water     4.84            900          1000       
   Soil      52.2            1.8e+003     1000       
   Sediment  43              8.1e+003     0          
     Persistence Time: 2.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement