ChemSpider 2D Image | N-Ethyl-6-methoxy-2,2,4-trimethyl-1(2H)-quinolinecarboxamide | C16H22N2O2

N-Ethyl-6-methoxy-2,2,4-trimethyl-1(2H)-quinolinecarboxamide

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID560768

More details:






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

1(2H)-Quinolinecarboxamide, N-ethyl-6-methoxy-2,2,4-trimethyl- [ACD/Index Name]
N-Ethyl-6-methoxy-2,2,4-trimethyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Éthyl-6-méthoxy-2,2,4-triméthyl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Ethyl-6-methoxy-2,2,4-trimethyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
N-ethyl-6-methoxy-2,2,4-trimethylquinoline-1(2H)-carboxamide
332938-27-9 [RN]
6-Methoxy-2,2,4-trimethyl-2H-quinoline-1-carboxylic acid ethylamide
AC1LDCCZ
AGN-PC-0JU9T9
c16h22n2o2
More...

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

BAS 01921903 [DBID]
BIM-0001088.P001 [DBID]
CBMicro_001178 [DBID]
MLS000077285 [DBID]
SMR000010876 [DBID]
UNM000000572501 [DBID]
ZINC00169828 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 463.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.0±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.99
ACD/KOC (pH 5.5): 1071.19
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.99
ACD/KOC (pH 7.4): 1071.20
Polar Surface Area: 42 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 257.6±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  11.93
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.142 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 :   5.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.669  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5649
   Biowin2 (Non-Linear Model)     :   0.4104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2411
   Biowin6 (MITI Non-Linear Model):   0.0597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0518
 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):  0.000787 Pa (5.9E-006 mm Hg)
  Log Koa (Koawin est  ): 11.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.0574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7728 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 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): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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 = 2.150 (BCF = 141.1)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+006  hours   (7.712E+004 days)
    Half-Life from Model Lake : 2.019E+007  hours   (8.413E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00413         1.11         1000       
   Water     11.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement