ChemSpider 2D Image | 6-Ethoxy-2,2,4-trimethyl-N-phenyl-1(2H)-quinolinecarboxamide | C21H24N2O2

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

  • Molecular FormulaC21H24N2O2
  • Average mass336.427 Da
  • Monoisotopic mass336.183777 Da
  • ChemSpider ID763138

More details:






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

1(2H)-Quinolinecarboxamide, 6-ethoxy-2,2,4-trimethyl-N-phenyl- [ACD/Index Name]
6-Ethoxy-2,2,4-trimethyl-N-phenyl-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
6-Éthoxy-2,2,4-triméthyl-N-phényl-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
6-Ethoxy-2,2,4-trimethyl-N-phenyl-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
6-ethoxy-2,2,4-trimethyl-N-phenylquinoline-1(2H)-carboxamide
(6-ethoxy-2,2,4-trimethyl(1,2-dihydroquinolyl))-N-benzamide
102375-14-4 [RN]
6-Ethoxy-2,2,4-trimethyl-2H-quinoline-1-carboxylic acid phenylamide
6-ethoxy-2,2,4-trimethyl-N-phenylquinoline-1-carboxamide
6-ethoxy-2,2,4-trimethyl-N-phenyl-quinoline-1-carboxamide
More...

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

BIM-0034653.P001 [DBID]
CBMicro_034686 [DBID]
MLS000533368 [DBID]
SMR000140866 [DBID]
UNM000000571301 [DBID]
ZINC00169690 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.9±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1962.32
ACD/KOC (pH 5.5): 7916.92
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1958.15
ACD/KOC (pH 7.4): 7900.08
Polar Surface Area: 42 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 296.1±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) =  5.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.46E-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):  0.1512
       log Kow used: 5.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068864 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 :   1.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.689E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.50  (KowWin est)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6634
   Biowin2 (Non-Linear Model)     :   0.6354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.2909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0971
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2312
 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):  1.26E-005 Pa (9.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  14.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.7779 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 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): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.125E+004
      Log Koc:  4.495 

 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 = 3.532 (BCF = 3408)
       log Kow used: 5.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.136E+006  hours   (3.39E+005 days)
    Half-Life from Model Lake : 8.875E+007  hours   (3.698E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              88.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.54  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       0.00408         0.936        1000       
   Water     4.42            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  37.9            1.3e+004     0          
     Persistence Time: 3.81e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement