ChemSpider 2D Image | N-Phenyl-3,4-dihydro-1(2H)-quinolinecarboxamide | C16H16N2O

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

  • Molecular FormulaC16H16N2O
  • Average mass252.311 Da
  • Monoisotopic mass252.126266 Da
  • ChemSpider ID538678

More details:

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

1(2H)-Quinolinecarboxamide, 3,4-dihydro-N-phenyl- [ACD/Index Name]
MFCD00729543 [MDL number]
N-Phenyl-3,4-dihydro-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
N-Phényl-3,4-dihydro-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-Phenyl-3,4-dihydro-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
1(2H)-Quinolinecarboxamide, 3,4-dihydro-N-phenyl- (9CI)
1(2h)quinolinecarboxamide,3,4-dihydro-n-phenyl-
1(2h)-quinolinecarboxamide,3,4-dihydro-n-phenyl-
1(2H)-Quinolinecarboxamide,3,4-dihydro-N-phenyl-(9CI)
3,4-Dihydro-2H-quinoline-1-carboxylic acid phenylamide
More...

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

A3681/0156113 [DBID]
BAS 06970428 [DBID]
ChemDiv3_014673 [DBID]
MLS000528372 [DBID]
SMR000120947 [DBID]
ZINC00157294 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 465.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.1±24.0 °C
Index of Refraction: 1.657
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 372.57
ACD/KOC (pH 5.5): 2410.28
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 372.18
ACD/KOC (pH 7.4): 2407.79
Polar Surface Area: 32 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 205.9±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-007  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  15.24
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.71666 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 :   1.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.745E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.8584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0192
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1664
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 10.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  0.0214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0572 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5862
      Log Koc:  3.768 

 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 = 2.165 (BCF = 146.4)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.327E+005  hours   (2.636E+004 days)
    Half-Life from Model Lake : 6.902E+006  hours   (2.876E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.0131          3.95         1000       
   Water     11.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

Click to predict properties on the Chemicalize site


Advertisement