ChemSpider 2D Image | 4-(4-Biphenylyl)-6-methyl-N-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C24H21N3OS

4-(4-Biphenylyl)-6-methyl-N-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC24H21N3OS
  • Average mass399.508 Da
  • Monoisotopic mass399.140533 Da
  • ChemSpider ID2154160

More details:

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

4-(4-Biphenylyl)-6-methyl-N-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-(4-Biphenylyl)-6-methyl-N-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
4-(4-Biphénylyl)-6-méthyl-N-phényl-2-thioxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxamide, 4-[1,1'-biphenyl]-4-yl-1,2,3,4-tetrahydro-6-methyl-N-phenyl-2-thioxo- [ACD/Index Name]
4-([1,1'-biphenyl]-4-yl)-6-methyl-N-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
4-{[1,1'-biphenyl]-4-yl}-6-methyl-N-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxamide
423740-30-1 [RN]
4-Biphenyl-4-yl-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid phenylamide
6-METHYL-N-PHENYL-4-(4-PHENYLPHENYL)-2-SULFANYLIDENE-3,4-DIHYDRO-1H-PYRIMIDINE-5-CARBOXAMIDE
MFCD02041942

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

BIM-0039336.P001 [DBID]
CBMicro_039078 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.707
    Molar Refractivity: 119.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3123.70
    ACD/KOC (pH 5.5): 11042.78
    ACD/LogD (pH 7.4): 4.90
    ACD/BCF (pH 7.4): 3123.21
    ACD/KOC (pH 7.4): 11041.02
    Polar Surface Area: 85 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 66.2±5.0 dyne/cm
    Molar Volume: 306.7±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.87E-016  (Modified Grain method)
    Subcooled liquid VP: 8.63E-013 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):  1.063
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.386E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -13.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2338
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2458
 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):  1.15E-010 Pa (8.63E-013 mm Hg)
  Log Koa (Koawin est  ): 17.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E+004 
       Octanol/air (Koa) model:  1.9E+005 
   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 = 217.3996 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.590 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    :  1.554E+005
      Log Koc:  5.191 

 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 = 2.422 (BCF = 264.2)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.296E+012  hours   (1.374E+011 days)
    Half-Life from Model Lake : 3.596E+013  hours   (1.498E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.00495         0.896        1000       
   Water     11.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  3.09            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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