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ChemSpider 2D Image | 6-Ethoxy-N-ethyl-2,2,4-trimethyl-1(2H)-quinolinecarboxamide | C17H24N2O2

6-Ethoxy-N-ethyl-2,2,4-trimethyl-1(2H)-quinolinecarboxamide

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID644995

More details:






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

1(2H)-Quinolinecarboxamide, 6-ethoxy-N-ethyl-2,2,4-trimethyl- [ACD/Index Name]
6-Ethoxy-N-ethyl-2,2,4-trimethyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Éthoxy-N-éthyl-2,2,4-triméthyl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Ethoxy-N-ethyl-2,2,4-trimethyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
6-ethoxy-N-ethyl-2,2,4-trimethylquinoline-1(2H)-carboxamide
(6-ethoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))-N-ethylcarboxamide
355401-77-3 [RN]
6-Ethoxy-2,2,4-trimethyl-2H-quinoline-1-carboxylic acid ethylamide
6-ethoxy-N-ethyl-2,2,4-trimethylquinoline-1-carboxamide

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

BAS 01921902 [DBID]
BIM-0046449.P001 [DBID]
CBMicro_046405 [DBID]
EU-0040143 [DBID]
MLS000061511 [DBID]
SMR000070690 [DBID]
UNM000000572401 [DBID]
ZINC00169826 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 473.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.3±28.7 °C
Index of Refraction: 1.528
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 160.84
ACD/KOC (pH 5.5): 1321.15
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 160.84
ACD/KOC (pH 7.4): 1321.15
Polar Surface Area: 42 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 274.1±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.49E-008  (Modified Grain method)
    Subcooled liquid VP: 3.07E-006 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):  3.772
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.547E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -7.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5582
   Biowin2 (Non-Linear Model)     :   0.3632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2487
   Biowin6 (MITI Non-Linear Model):   0.0610
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0258
 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):  0.000409 Pa (3.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00733 
       Octanol/air (Koa) model:  0.134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.37 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.1166 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.176 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1986
      Log Koc:  3.298 

 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 = 2.528 (BCF = 337.1)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.429E+006  hours   (5.952E+004 days)
    Half-Life from Model Lake : 1.558E+007  hours   (6.493E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00578         1.09         1000       
   Water     11.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  4.19            8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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