ChemSpider 2D Image | 4-(3-Bromophenyl)-6-methyl-5-(4-morpholinylcarbonyl)-3,4-dihydro-2(1H)-pyrimidinone | C16H18BrN3O3

4-(3-Bromophenyl)-6-methyl-5-(4-morpholinylcarbonyl)-3,4-dihydro-2(1H)-pyrimidinone

  • Molecular FormulaC16H18BrN3O3
  • Average mass380.236 Da
  • Monoisotopic mass379.053131 Da
  • ChemSpider ID2167131

More details:

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

2(1H)-Pyrimidinone, 4-(3-bromophenyl)-3,4-dihydro-6-methyl-5-(4-morpholinylcarbonyl)- [ACD/Index Name]
4-(3-Bromophenyl)-6-methyl-5-(4-morpholinylcarbonyl)-3,4-dihydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-(3-Bromophényl)-6-méthyl-5-(4-morpholinylcarbonyl)-3,4-dihydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-(3-Bromphenyl)-6-methyl-5-(4-morpholinylcarbonyl)-3,4-dihydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 549.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 286.1±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.50
ACD/KOC (pH 5.5): 132.84
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.49
ACD/KOC (pH 7.4): 132.77
Polar Surface Area: 71 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 260.5±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-011  (Modified Grain method)
    Subcooled liquid VP: 9.06E-009 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):  609.4
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -16.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3190
   Biowin2 (Non-Linear Model)     :   0.0081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1600  (months      )
   Biowin4 (Primary Survey Model) :   3.3413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0218
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8973
 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):  1.21E-006 Pa (9.06E-009 mm Hg)
  Log Koa (Koawin est  ): 17.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48 
       Octanol/air (Koa) model:  2.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9235 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.396 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1021
      Log Koc:  3.009 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.477E+015  hours   (1.865E+014 days)
    Half-Life from Model Lake : 4.884E+016  hours   (2.035E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.92e-010       1.6          1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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