ChemSpider 2D Image | 4-(2-Bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C20H20BrN3O2S

4-(2-Bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC20H20BrN3O2S
  • Average mass446.361 Da
  • Monoisotopic mass445.045959 Da
  • ChemSpider ID3027094

More details:

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

4-(2-Bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
4-(2-Bromophényl)-N-(2-éthoxyphényl)-6-méthyl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
4-(2-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
4-(2-Bromphenyl)-N-(2-ethoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 4-(2-bromophenyl)-N-(2-ethoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-thioxo- [ACD/Index Name]
(4R)-4-(2-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
372508-32-2 [RN]
4-(2-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
4-(2-bromophenyl)-N-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
6-(2-bromophenyl)-N-(2-ethoxyphenyl)-4-methyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-364/14480219 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.684
    Molar Refractivity: 113.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 403.33
    ACD/KOC (pH 5.5): 2551.10
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 403.23
    ACD/KOC (pH 7.4): 2550.45
    Polar Surface Area: 94 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 66.1±5.0 dyne/cm
    Molar Volume: 299.1±5.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-015  (Modified Grain method)
    Subcooled liquid VP: 6.18E-012 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):  2.97
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.944E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -14.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9769
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9102  (months      )
   Biowin4 (Primary Survey Model) :   3.5382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1057
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9852
 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):  8.24E-010 Pa (6.18E-012 mm Hg)
  Log Koa (Koawin est  ): 17.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+003 
       Octanol/air (Koa) model:  6.41E+004 
   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 = 211.8279 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9113
      Log Koc:  3.960 

 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 = 1.756 (BCF = 56.95)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.531E+012  hours   (3.554E+011 days)
    Half-Life from Model Lake : 9.306E+013  hours   (3.878E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.000203        0.914        1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.396           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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