ChemSpider 2D Image | 3,3'-(1,4-Butanediyl)bis(2-propyl-4(3H)-quinazolinone) | C26H30N4O2

3,3'-(1,4-Butanediyl)bis(2-propyl-4(3H)-quinazolinone)

  • Molecular FormulaC26H30N4O2
  • Average mass430.542 Da
  • Monoisotopic mass430.236877 Da
  • ChemSpider ID3547284

More details:

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

3,3'-(1,4-Butandiyl)bis(2-propyl-4(3H)-chinazolinon) [German] [ACD/IUPAC Name]
3,3'-(1,4-Butanediyl)bis(2-propyl-4(3H)-quinazolinone) [ACD/IUPAC Name]
3,3'-(1,4-Butanediyl)bis(2-propyl-4(3H)-quinazolinone) [French] [ACD/IUPAC Name]
3-[4-(4-oxo-2-propyl-3,4-dihydroquinazolin-3-yl)butyl]-2-propyl-3,4-dihydroquinazolin-4-one
3-[4-(4-OXO-2-PROPYLQUINAZOLIN-3-YL)BUTYL]-2-PROPYLQUINAZOLIN-4-ONE
4(3H)-Quinazolinone, 3,3'-(1,4-butanediyl)bis[2-propyl- [ACD/Index Name]
3,3'-butane-1,4-diylbis(2-propylquinazolin-4(3H)-one)

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

ZINC03146510 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 373.41
ACD/KOC (pH 5.5): 2412.19
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 374.51
ACD/KOC (pH 7.4): 2419.28
Polar Surface Area: 65 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 360.6±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-014  (Modified Grain method)
    Subcooled liquid VP: 1.35E-011 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):  0.004815
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.012E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -11.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9629
   Biowin2 (Non-Linear Model)     :   0.9070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1393  (months      )
   Biowin4 (Primary Survey Model) :   3.6374  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1464
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0143
 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):  1.8E-009 Pa (1.35E-011 mm Hg)
  Log Koa (Koawin est  ): 17.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E+003 
       Octanol/air (Koa) model:  1.26E+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 =  49.9426 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.570 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    :  1.096E+006
      Log Koc:  6.040 

 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 = 2.861 (BCF = 725.9)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.864E+009  hours   (2.86E+008 days)
    Half-Life from Model Lake : 7.488E+010  hours   (3.12E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.0229          5.14         1000       
   Water     1.68            1.44e+003    1000       
   Soil      39.1            2.88e+003    1000       
   Sediment  59.2            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement