ChemSpider 2D Image | Acetamide, 2-[(4-amino-6-hydroxy-2-pyrimidinyl)thio]-N-(2,6-dimethylphenyl)- | C14H16N4O2S

Acetamide, 2-[(4-amino-6-hydroxy-2-pyrimidinyl)thio]-N-(2,6-dimethylphenyl)-

  • Molecular FormulaC14H16N4O2S
  • Average mass304.367 Da
  • Monoisotopic mass304.099396 Da
  • ChemSpider ID631976

More details:

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

2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2,6-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-amino-6-hydroxy-2-pyrimidinyl)thio]-N-(2,6-dimethylphenyl)-
Acetamide, 2-[(6-amino-1,4-dihydro-4-oxo-2-pyrimidinyl)thio]-N-(2,6-dimethylphenyl)- [ACD/Index Name]
2-(4-AMINO-6-HYDROXYPYRIMIDIN-2-YL)SULFANYL-N-(2,6-DIMETHYLPHENYL)ACETAMIDE
2-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanyl)-N-(2,6-dimethyl-phenyl)-acetamide
2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,6-dimethylphenyl)acetamide
2-(6-Amino-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)-N-(2,6-dimethyl-phenyl)-acetamide
2-[(4-amino-6-hydroxypyrimidin-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2530/0107591 [DBID]
BAS 02563066 [DBID]
EU-0052788 [DBID]
ZINC00129500 [DBID]
ZINC04638433 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 82.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.52
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.22
    ACD/KOC (pH 5.5): 61.60
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 2.00
    ACD/KOC (pH 7.4): 55.39
    Polar Surface Area: 122 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 219.2±7.0 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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.88E-014  (Modified Grain method)
    Subcooled liquid VP: 2.3E-011 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):  3519
       log Kow used: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5656e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.554E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -14.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0760
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6319
 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):  3.07E-009 Pa (2.3E-011 mm Hg)
  Log Koa (Koawin est  ): 13.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  978 
       Octanol/air (Koa) model:  10.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0439 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  9005
      Log Koc:  3.954 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.47E+013  hours   (6.124E+011 days)
    Half-Life from Model Lake : 1.603E+014  hours   (6.68E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.04e-005       2.09         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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