ChemSpider 2D Image | 3-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one | C31H32N4O2

3-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one

  • Molecular FormulaC31H32N4O2
  • Average mass492.611 Da
  • Monoisotopic mass492.252533 Da
  • ChemSpider ID3130269

More details:

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

3-[[4-(diphenylmethyl)-1-piperazinyl]-oxomethyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
3-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}-7,8,9,10-tetrahydroazepino[2,1-b]chinazolin-12(6H)-on [German] [ACD/IUPAC Name]
3-{[4-(Diphenylmethyl)-1-piperazinyl]carbonyl}-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-one [ACD/IUPAC Name]
3-{[4-(Diphénylméthyl)-1-pipérazinyl]carbonyl}-7,8,9,10-tétrahydroazépino[2,1-b]quinazolin-12(6H)-one [French] [ACD/IUPAC Name]
Azepino[2,1-b]quinazolin-12(6H)-one, 3-[[4-(diphenylmethyl)-1-piperazinyl]carbonyl]-7,8,9,10-tetrahydro- [ACD/Index Name]
3-(4-benzhydrylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

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

MLS000564945 [DBID]
SMR000152249 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 679.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.0±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 146.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 111.08
ACD/KOC (pH 5.5): 739.00
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.18
ACD/KOC (pH 7.4): 2190.03
Polar Surface Area: 56 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 391.5±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-016  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  1.712
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4643 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.749E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -16.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9842
   Biowin2 (Non-Linear Model)     :   0.9411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7913  (months      )
   Biowin4 (Primary Survey Model) :   3.2696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3165
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1601
 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):  9.77E-011 Pa (7.33E-013 mm Hg)
  Log Koa (Koawin est  ): 19.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+004 
       Octanol/air (Koa) model:  4.13E+006 
   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 = 220.1806 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   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    :  3.842E+007
      Log Koc:  7.585 

 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 = 1.706 (BCF = 50.85)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.63E+014  hours   (2.763E+013 days)
    Half-Life from Model Lake : 7.233E+015  hours   (3.014E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       2.6e-005        1.12         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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