ChemSpider 2D Image | N-[4-(4-Oxo-3-phenyl-1,2,3,4-tetrahydropyrimido[4,5-b]quinolin-2-yl)phenyl]acetamide | C25H20N4O2

N-[4-(4-Oxo-3-phenyl-1,2,3,4-tetrahydropyrimido[4,5-b]quinolin-2-yl)phenyl]acetamide

  • Molecular FormulaC25H20N4O2
  • Average mass408.452 Da
  • Monoisotopic mass408.158630 Da
  • ChemSpider ID2930233

More details:






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

Acetamide, N-[4-(1,2,3,4-tetrahydro-4-oxo-3-phenylpyrimido[4,5-b]quinolin-2-yl)phenyl]- [ACD/Index Name]
N-[4-(4-Oxo-3-phenyl-1,2,3,4-tetrahydropyrimido[4,5-b]chinolin-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(4-Oxo-3-phényl-1,2,3,4-tétrahydropyrimido[4,5-b]quinoléin-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
N-[4-(4-Oxo-3-phenyl-1,2,3,4-tetrahydropyrimido[4,5-b]quinolin-2-yl)phenyl]acetamide [ACD/IUPAC Name]
356087-55-3 [RN]
AC1MWEUR
AGN-PC-0KYSQM
AKOS003348932
AKOS022061885
MFCD02915582
More...

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

AO-080/43342707 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 722.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 390.8±32.9 °C
Index of Refraction: 1.705
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 519.98
ACD/KOC (pH 5.5): 3059.55
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 520.18
ACD/KOC (pH 7.4): 3060.75
Polar Surface Area: 74 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 308.6±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-016  (Modified Grain method)
    Subcooled liquid VP: 6.2E-013 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):  6.277
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72185 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.077E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -14.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8677
   Biowin2 (Non-Linear Model)     :   0.9230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0752  (months      )
   Biowin4 (Primary Survey Model) :   3.5658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3018
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7418
 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):  8.27E-011 Pa (6.2E-013 mm Hg)
  Log Koa (Koawin est  ): 17.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E+004 
       Octanol/air (Koa) model:  1.93E+005 
   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 = 144.4809 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.888 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    :  4.114E+005
      Log Koc:  5.614 

 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 = 1.677 (BCF = 47.48)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.098E+013  hours   (1.291E+012 days)
    Half-Life from Model Lake : 3.379E+014  hours   (1.408E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0006          1.78         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.322           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement