ChemSpider 2D Image | 3-Bromopropyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C18H23BrN2O4

3-Bromopropyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC18H23BrN2O4
  • Average mass411.290 Da
  • Monoisotopic mass410.084106 Da
  • ChemSpider ID2357950

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

3-Bromopropyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
3-bromopropyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
3-Brompropyl-6-methyl-2-oxo-4-(4-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(4-propoxyphenyl)-, 3-bromopropyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(4-propoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 3-bromopropyle [French] [ACD/IUPAC Name]
297743-96-5 [RN]
3-bromopropyl 2-hydroxy-4-methyl-6-(4-propoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
3-bromopropyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
6-Methyl-2-oxo-4-(4-propoxy-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 3-bromo-propyl ester
AC1MIXMM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09762039 [DBID]
BAS 00381435 [DBID]
ChemDiv1_001031 [DBID]
ChemDivAM_000051 [DBID]
EU-0068523 [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: 518.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.2±30.1 °C
    Index of Refraction: 1.546
    Molar Refractivity: 97.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 311.83
    ACD/KOC (pH 5.5): 2122.03
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 311.76
    ACD/KOC (pH 7.4): 2121.54
    Polar Surface Area: 77 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 309.3±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-008 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):  1.777
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.325E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -12.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8117
   Biowin2 (Non-Linear Model)     :   0.2795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.0389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1672
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  4.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.1997 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.778 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4050
      Log Koc:  3.607 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.688E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.955  years  
  Kb Half-Life at pH 7:      59.551  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.155 (BCF = 142.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+011  hours   (7.682E+009 days)
    Half-Life from Model Lake : 2.011E+012  hours   (8.381E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       3.83e-006       1.29         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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