Found 1 result

Search term: CMNQNSUBXPHPSJ-UHFFFAOYAL (Found by InChIKey (full match))
ChemSpider 2D Image | 3,4-Diethyl-7,8,9,10-tetrahydrobenzo[f]quinolinium | C17H22N

3,4-Diethyl-7,8,9,10-tetrahydrobenzo[f]quinolinium

  • Molecular FormulaC17H22N
  • Average mass240.363 Da
  • Monoisotopic mass240.174683 Da
  • ChemSpider ID3326258

  • Charge - Charge

More details:

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

3,4-Diethyl-7,8,9,10-tetrahydrobenzo[f]chinolinium [German] [ACD/IUPAC Name]
3,4-Diéthyl-7,8,9,10-tétrahydrobenzo[f]quinoléinium [French] [ACD/IUPAC Name]
3,4-Diethyl-7,8,9,10-tetrahydrobenzo[f]quinolinium [ACD/IUPAC Name]
Benzo[f]quinolinium, 3,4-diethyl-7,8,9,10-tetrahydro- [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 4 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  0.3653
       log Kow used: 5.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8306 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.329E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.70  (KowWin est)
  Log Kaw used:  -2.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.5430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0993
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2368
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 8.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  4.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.00326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.5789 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    90.824997 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.169 Min
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.572E+004
      Log Koc:  4.410 

 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 = 3.686 (BCF = 4851)
       log Kow used: 5.70 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.93  hours
    Half-Life from Model Lake :        282  hours   (11.75 days)

 Removal In Wastewater Treatment:
    Total removal:              90.37  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.46  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00724         0.257        1000       
   Water     5.42            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  49.9            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement