ChemSpider 2D Image | quinisocaine | C17H24N2O

quinisocaine

  • Molecular FormulaC17H24N2O
  • Average mass272.385 Da
  • Monoisotopic mass272.188873 Da
  • ChemSpider ID6596

More details:






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

1-(b-Dimethylaminoethoxy)-3-n-butylisoquinoline
1-(β-Dimethylaminoethoxy)-3-N-butylisoquinoline
2-[(3-Butyl-1-isochinolinyl)oxy]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[(3-Butyl-1-isoquinoléinyl)oxy]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-[(3-Butyl-1-isoquinolinyl)oxy]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[(3-Butylisoquinolin-1-yl)oxy]-N,N-dimethylethanamine
201-700-0 [EINECS]
220-468-1 [EINECS]
367
3-Butyl-1-[2-(dimethylamino)ethoxy]isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/43342670 [DBID]
BRN 0018179 [DBID]
NCGC00016618-01 [DBID]
NSC39695 [DBID]
Prestwick0_000630 [DBID]
Prestwick1_000630 [DBID]
SPBio_002819 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2173 (estimated with error: 89) NIST Spectra mainlib_246588, replib_121115
    • Retention Index (Normal Alkane):

      2030 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 86806; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2030 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 86806; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.6±25.1 °C
Index of Refraction: 1.561
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 6.62
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 50.66
ACD/KOC (pH 7.4): 327.34
Polar Surface Area: 25 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 263.4±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    MP  (exp database):  146 deg C
    Subcooled liquid VP: 2.68E-005 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):  31.76
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -7.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7076
   Biowin2 (Non-Linear Model)     :   0.8302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1965
   Biowin6 (MITI Non-Linear Model):   0.0690
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1122
 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):  0.00357 Pa (2.68E-005 mm Hg)
  Log Koa (Koawin est  ): 11.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0294 
       Mackay model           :  0.0629 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.4963 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.846E+004
      Log Koc:  4.767 

 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 = 2.685 (BCF = 484.3)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+006  hours   (6.381E+004 days)
    Half-Life from Model Lake : 1.671E+007  hours   (6.961E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.00429         1.65         1000       
   Water     10.6            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  6.33            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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