ChemSpider 2D Image | 4-(7-Chloro-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[2-(4-phenyl-1-piperazinyl)ethyl]butanamide | C24H28ClN5O3

4-(7-Chloro-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[2-(4-phenyl-1-piperazinyl)ethyl]butanamide

  • Molecular FormulaC24H28ClN5O3
  • Average mass469.964 Da
  • Monoisotopic mass469.188080 Da
  • ChemSpider ID2488149

More details:

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

3(2H)-Quinazolinebutanamide, 7-chloro-1,4-dihydro-2,4-dioxo-N-[2-(4-phenyl-1-piperazinyl)ethyl]- [ACD/Index Name]
4-(7-Chlor-2,4-dioxo-1,4-dihydro-3(2H)-chinazolinyl)-N-[2-(4-phenyl-1-piperazinyl)ethyl]butanamid [German] [ACD/IUPAC Name]
4-(7-Chloro-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[2-(4-phenyl-1-piperazinyl)ethyl]butanamide [ACD/IUPAC Name]
4-(7-Chloro-2,4-dioxo-1,4-dihydro-3(2H)-quinazolinyl)-N-[2-(4-phényl-1-pipérazinyl)éthyl]butanamide [French] [ACD/IUPAC Name]
4-(7-chloro-2,4-diketo-1H-quinazolin-3-yl)-N-[2-(4-phenylpiperazino)ethyl]butyramide
4-(7-chloro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide

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

ChemDiv2_006122 [DBID]
MLS000090693 [DBID]
SMR000025297 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 16.51
ACD/KOC (pH 5.5): 119.96
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 210.07
ACD/KOC (pH 7.4): 1526.05
Polar Surface Area: 85 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 366.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  736.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-018  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  26.75
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.692E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -20.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3401
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4456  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7034  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3423
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7258
 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):  2.27E-012 Pa (1.7E-014 mm Hg)
  Log Koa (Koawin est  ): 22.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+006 
       Octanol/air (Koa) model:  1.66E+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 = 333.7548 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.074 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 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    :  3.39E+004
      Log Koc:  4.530 

 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 = 0.760 (BCF = 5.755)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.407E+019  hours   (1.836E+018 days)
    Half-Life from Model Lake : 4.808E+020  hours   (2.003E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       1.97e-008       0.763        1000       
   Water     26.2            4.32e+003    1000       
   Soil      73.8            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.76e+003 hr

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