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ChemSpider 2D Image | N-(2-Methyl-1-propionyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-(3-nitrophenyl)benzamide | C26H25N3O4

N-(2-Methyl-1-propionyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-(3-nitrophenyl)benzamide

  • Molecular FormulaC26H25N3O4
  • Average mass443.494 Da
  • Monoisotopic mass443.184509 Da
  • ChemSpider ID2133752

More details:






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

Benzamide, N-(3-nitrophenyl)-N-[1,2,3,4-tetrahydro-2-methyl-1-(1-oxopropyl)-4-quinolinyl]- [ACD/Index Name]
N-(2-Methyl-1-propionyl-1,2,3,4-tetrahydro-4-chinolinyl)-N-(3-nitrophenyl)benzamid [German] [ACD/IUPAC Name]
N-(2-Méthyl-1-propionyl-1,2,3,4-tétrahydro-4-quinoléinyl)-N-(3-nitrophényl)benzamide [French] [ACD/IUPAC Name]
N-(2-Methyl-1-propionyl-1,2,3,4-tetrahydro-4-quinolinyl)-N-(3-nitrophenyl)benzamide [ACD/IUPAC Name]
N-(2-Methyl-1-propionyl-1,2,3,4-tetrahydroquinolin-4-yl)-N-(3-nitrophenyl)benzamide
304869-65-6 [RN]
AC1MENMS
AGN-PC-0JZULJ
HMS602P11
MolPort-000-468-045
More...

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

AG-690/11667699 [DBID]
BAS 00655656 [DBID]
BIM-0027721.P001 [DBID]
CBMicro_027633 [DBID]
ChemDiv1_005621 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.3±31.5 °C
Index of Refraction: 1.640
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1161.16
ACD/KOC (pH 5.5): 5438.11
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1161.17
ACD/KOC (pH 7.4): 5438.14
Polar Surface Area: 86 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 349.8±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-014  (Modified Grain method)
    Subcooled liquid VP: 3.3E-011 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):  0.04208
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -10.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.7996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9631  (months      )
   Biowin4 (Primary Survey Model) :   3.5152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3621
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7168
 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):  4.4E-009 Pa (3.3E-011 mm Hg)
  Log Koa (Koawin est  ): 15.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  682 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1822 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.623E+005
      Log Koc:  5.419 

 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 = 3.087 (BCF = 1222)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.029E+009  hours   (1.679E+008 days)
    Half-Life from Model Lake : 4.396E+010  hours   (1.832E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.037           6.39         1000       
   Water     7.31            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  18.7            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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