ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(8,8-dimethyl-4-oxo-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-3(4H)-yl)acetamide | C22H19ClN4O4

N-(4-Chlorophenyl)-2-(8,8-dimethyl-4-oxo-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-3(4H)-yl)acetamide

  • Molecular FormulaC22H19ClN4O4
  • Average mass438.864 Da
  • Monoisotopic mass438.109497 Da
  • ChemSpider ID4044358

More details:

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

8H-Pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidine-3(4H)-acetamide, N-(4-chlorophenyl)-7,10-dihydro-8,8-dimethyl-4-oxo- [ACD/Index Name]
N-(4-Chlorophenyl)-2-(8,8-dimethyl-4-oxo-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-3(4H)-yl)acetamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(8,8-diméthyl-4-oxo-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-3(4H)-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-2-(8,8-dimethyl-4-oxo-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]furo[3,2-d]pyrimidin-3(4H)-yl)acetamid [German] [ACD/IUPAC Name]
896068-07-8 [RN]
AC1NIOMA
AGN-PC-0LIJLE
AKOS001964773
CHEMBL1460724
HMS2802F13
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.714
    Molar Refractivity: 113.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 76.07
    ACD/KOC (pH 5.5): 758.62
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 81.20
    ACD/KOC (pH 7.4): 809.78
    Polar Surface Area: 97 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 289.3±7.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-015  (Modified Grain method)
    Subcooled liquid VP: 2.43E-012 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):  28.37
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.412E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -16.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2999
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2284  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2726
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9934
 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):  3.24E-010 Pa (2.43E-012 mm Hg)
  Log Koa (Koawin est  ): 18.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+003 
       Octanol/air (Koa) model:  3.4E+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 =  97.5357 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 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    :  1.532E+004
      Log Koc:  4.185 

 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 = 0.914 (BCF = 8.211)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.525E+014  hours   (2.302E+013 days)
    Half-Life from Model Lake : 6.027E+015  hours   (2.511E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       6.95e-006       2.63         1000       
   Water     20.7            4.32e+003    1000       
   Soil      79.2            8.64e+003    1000       
   Sediment  0.0956          3.89e+004    0          
     Persistence Time: 3.29e+003 hr

    Click to predict properties on the Chemicalize site


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