ChemSpider 2D Image | 4-(3,4-Dichlorophenyl)-1-(4-methoxyphenyl)-N-propyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carboxamide | C27H27Cl2N3O2

4-(3,4-Dichlorophenyl)-1-(4-methoxyphenyl)-N-propyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carboxamide

  • Molecular FormulaC27H27Cl2N3O2
  • Average mass496.428 Da
  • Monoisotopic mass495.148041 Da
  • ChemSpider ID1521207

More details:

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

2a,4a-Diazacyclopent[cd]azulene-2-carboxamide, 4-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1-(4-methoxyphenyl)-N-propyl- [ACD/Index Name]
4-(3,4-Dichlorophenyl)-1-(4-methoxyphenyl)-N-propyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulene-2-carboxamide [ACD/IUPAC Name]
4-(3,4-Dichlorophényl)-1-(4-méthoxyphényl)-N-propyl-5,6,7,8-tétrahydro-2a,4a-diazacyclopenta[cd]azulène-2-carboxamide [French] [ACD/IUPAC Name]
4-(3,4-Dichlorphenyl)-1-(4-methoxyphenyl)-N-propyl-5,6,7,8-tetrahydro-2a,4a-diazacyclopenta[cd]azulen-2-carboxamid [German] [ACD/IUPAC Name]
843672-73-1 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 136.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 6.16
    ACD/BCF (pH 5.5): 28206.48
    ACD/KOC (pH 5.5): 53351.21
    ACD/LogD (pH 7.4): 6.16
    ACD/BCF (pH 7.4): 28206.45
    ACD/KOC (pH 7.4): 53351.15
    Polar Surface Area: 48 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 371.2±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-017  (Modified Grain method)
    Subcooled liquid VP: 3.46E-014 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):  8.86e-007
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0866e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -14.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5436
   Biowin2 (Non-Linear Model)     :   0.0731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5039  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2587
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7108
 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):  4.61E-012 Pa (3.46E-014 mm Hg)
  Log Koa (Koawin est  ): 23.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E+005 
       Octanol/air (Koa) model:  5.36E+010 
   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 =  34.2825 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.744 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    :  3.016E+006
      Log Koc:  6.479 

 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 = 1.844 (BCF = 69.84)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.044E+012  hours   (3.352E+011 days)
    Half-Life from Model Lake : 8.776E+013  hours   (3.657E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00669         7.49         1000       
   Water     0.622           4.32e+003    1000       
   Soil      49.7            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 1.38e+004 hr

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