ChemSpider 2D Image | 2-(4-Bromophenyl)-3-propyl-2,3-dihydro-4(1H)-quinazolinone | C17H17BrN2O

2-(4-Bromophenyl)-3-propyl-2,3-dihydro-4(1H)-quinazolinone

  • Molecular FormulaC17H17BrN2O
  • Average mass345.234 Da
  • Monoisotopic mass344.052429 Da
  • ChemSpider ID2162047

More details:

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

2-(4-Bromophenyl)-3-propyl-2,3-dihydro-4(1H)-quinazolinone [ACD/IUPAC Name]
2-(4-Bromophényl)-3-propyl-2,3-dihydro-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-(4-bromophenyl)-3-propyl-2,3-dihydroquinazolin-4(1H)-one
2-(4-Bromphenyl)-3-propyl-2,3-dihydro-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
4(1H)-Quinazolinone, 2-(4-bromophenyl)-2,3-dihydro-3-propyl- [ACD/Index Name]
(2S)-2-(4-bromophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
2-(4-bromophenyl)-3-propyl-1,2,3-trihydroquinazolin-4-one
2-(4-bromophenyl)-3-propyl-1,2-dihydroquinazolin-4-one
2-(4-Bromo-phenyl)-3-propyl-2,3-dihydro-1H-quinazolin-4-one
375841-01-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15008426 [DBID]
BIM-0001623.P001 [DBID]
CBMicro_001855 [DBID]
EU-0077414 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 497.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 642.11
    ACD/KOC (pH 5.5): 3558.63
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 642.14
    ACD/KOC (pH 7.4): 3558.79
    Polar Surface Area: 32 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 44.1±3.0 dyne/cm
    Molar Volume: 254.3±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.46E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  19.56
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.036E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -8.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4492
   Biowin2 (Non-Linear Model)     :   0.0580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1111  (months      )
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0240
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7676
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 11.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.3621 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4998
      Log Koc:  3.699 

 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 = 1.581 (BCF = 38.06)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.207E+007  hours   (9.194E+005 days)
    Half-Life from Model Lake : 2.407E+008  hours   (1.003E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00155         1.9          1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.252           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

    Click to predict properties on the Chemicalize site


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