ChemSpider 2D Image | 3-(4-Butylphenyl)-2-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone | C27H30N2O

3-(4-Butylphenyl)-2-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC27H30N2O
  • Average mass398.540 Da
  • Monoisotopic mass398.235809 Da
  • ChemSpider ID2369484

More details:

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

3-(4-Butyl-phenyl)-2-(4-isopropyl-phenyl)-2,3-dihydro-1H-quinazolin-4-one
3-(4-Butylphenyl)-2-(4-isopropylphenyl)-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-(4-Butylphenyl)-2-(4-isopropylphenyl)-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
3-(4-Butylphényl)-2-(4-isopropylphényl)-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-(4-Butylphenyl)-2-(4-isopropylphenyl)-2,3-dihydroquinazolin-4(1H)-one
4(1H)-Quinazolinone, 3-(4-butylphenyl)-2,3-dihydro-2-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
(2S)-3-(4-butylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
3-(4-butylphenyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
3-(4-butylphenyl)-2-[4-(methylethyl)phenyl]-1,2,3-trihydroquinazolin-4-one
3-(4-butylphenyl)-2-[4-(propan-2-yl)phenyl]-2,3-dihydroquinazolin-4(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1570/0068469 [DBID]
AG-205/37047238 [DBID]
BAS 00687394 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 581.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.7±30.1 °C
Index of Refraction: 1.589
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.92
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28475.48
ACD/KOC (pH 5.5): 53714.62
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28476.08
ACD/KOC (pH 7.4): 53715.74
Polar Surface Area: 32 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 364.1±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-012  (Modified Grain method)
    Subcooled liquid VP: 9.55E-010 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):  0.00636
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -7.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7520
   Biowin2 (Non-Linear Model)     :   0.7561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3811
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8293
 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):  1.27E-007 Pa (9.55E-010 mm Hg)
  Log Koa (Koawin est  ): 14.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.6 
       Octanol/air (Koa) model:  33.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.7053 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.413E+006
      Log Koc:  6.150 

 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 = 4.432 (BCF = 2.702e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.413E+006  hours   (5.889E+004 days)
    Half-Life from Model Lake : 1.542E+007  hours   (6.424E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.0267          1.84         1000       
   Water     2.4             900          1000       
   Soil      31              1.8e+003     1000       
   Sediment  66.5            8.1e+003     0          
     Persistence Time: 2.98e+003 hr

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