ChemSpider 2D Image | N-(2-Methoxyphenyl)-3,4-dihydro-1(2H)-quinolinecarboxamide | C17H18N2O2

N-(2-Methoxyphenyl)-3,4-dihydro-1(2H)-quinolinecarboxamide

  • Molecular FormulaC17H18N2O2
  • Average mass282.337 Da
  • Monoisotopic mass282.136841 Da
  • ChemSpider ID707374

More details:






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

1(2H)-Quinolinecarboxamide, 3,4-dihydro-N-(2-methoxyphenyl)- [ACD/Index Name]
N-(2-Methoxyphenyl)-3,4-dihydro-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-3,4-dihydro-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-3,4-dihydro-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
N-(2-METHOXYPHENYL)-3,4-DIHYDRO-2H-QUINOLINE-1-CARBOXAMIDE
3,4-Dihydro-2H-quinoline-1-carboxylic acid (2-methoxy-phenyl)-amide
36G

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

BAS 01923380 [DBID]
BIM-0016227.P001 [DBID]
CBMicro_016153 [DBID]
ZINC00318945 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 493.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.40
ACD/KOC (pH 5.5): 1417.06
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.58
ACD/KOC (pH 7.4): 1410.54
Polar Surface Area: 42 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 229.9±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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.11E-007 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):  8.795
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37736 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 :   8.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.195E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -8.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7997
   Biowin2 (Non-Linear Model)     :   0.8611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1173
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1907
 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):  0.000108 Pa (8.11E-007 mm Hg)
  Log Koa (Koawin est  ): 12.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0277 
       Octanol/air (Koa) model:  0.436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.501 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.1283 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.595 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4260
      Log Koc:  3.629 

 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 = 2.228 (BCF = 168.9)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+007  hours   (4.712E+005 days)
    Half-Life from Model Lake : 1.234E+008  hours   (5.14E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.00147         4.27         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.66            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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