ChemSpider 2D Image | 7-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-3-cyclopentyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone | C24H32N4O2S

7-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-3-cyclopentyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC24H32N4O2S
  • Average mass440.602 Da
  • Monoisotopic mass440.224609 Da
  • ChemSpider ID2494772

More details:

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

4(1H)-Quinazolinone, 7-[(4-cyclohexyl-1-piperazinyl)carbonyl]-3-cyclopentyl-2,3-dihydro-2-thioxo- [ACD/Index Name]
7-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-3-cyclopentyl-2-thioxo-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
7-[(4-Cyclohexyl-1-piperazinyl)carbonyl]-3-cyclopentyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
7-[(4-Cyclohexyl-1-pipérazinyl)carbonyl]-3-cyclopentyl-2-thioxo-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
7-[(4-cyclohexylpiperazin-1-yl)carbonyl]-3-cyclopentyl-2-thioxo-2,3-dihydroquinazolin-4(1H)-one
cid_3243948

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

EU-0094410 [DBID]
MLS000095272 [DBID]
SMR000030826 [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: 617.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.1±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 124.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.49
ACD/KOC (pH 5.5): 13.89
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 53.71
ACD/KOC (pH 7.4): 501.96
Polar Surface Area: 88 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 68.8±5.0 dyne/cm
Molar Volume: 334.6±5.0 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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  1.445
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.783E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9630
   Biowin2 (Non-Linear Model)     :   0.9311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8081  (months      )
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0024
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7100
 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):  2.17E-010 Pa (1.63E-012 mm Hg)
  Log Koa (Koawin est  ): 16.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+004 
       Octanol/air (Koa) model:  1.9E+004 
   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 = 188.8591 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 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    :  174.5
      Log Koc:  2.242 

 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 = 2.070 (BCF = 117.6)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.754E+011  hours   (4.064E+010 days)
    Half-Life from Model Lake : 1.064E+013  hours   (4.434E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0058          1.36         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.09            1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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