ChemSpider 2D Image | 2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxybenzyl)acetamide | C14H16N4O3S

2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxybenzyl)acetamide

  • Molecular FormulaC14H16N4O3S
  • Average mass320.367 Da
  • Monoisotopic mass320.094299 Da
  • ChemSpider ID4208360

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-(4-methoxybenzyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-methoxybenzyl)acetamide [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(4-méthoxybenzyl)acétamide [French] [ACD/IUPAC Name]
acetamide, 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-N-[(4-methoxyphenyl)methyl]-
Acetamide, 2-[(6-amino-1,4-dihydro-4-oxo-2-pyrimidinyl)thio]-N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
2-(4-Amino-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
2-(6-amino-4-oxo(3-hydropyrimidin-2-ylthio))-N-[(4-methoxyphenyl)methyl]acetamide
2-[(4-amino-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-methoxybenzyl)acetamide
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(4-methoxybenzyl)acetamide
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(4-methoxybenzyl)acetamide
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    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: 1.661
    Molar Refractivity: 83.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.27
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.70
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.09
    Polar Surface Area: 131 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 57.6±7.0 dyne/cm
    Molar Volume: 226.6±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  2712
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.109E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -16.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0909
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1474
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1074
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 15.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  684 
   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 = 138.4710 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 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    :  1.944E+004
      Log Koc:  4.289 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.703E+014  hours   (4.043E+013 days)
    Half-Life from Model Lake : 1.059E+016  hours   (4.411E+014 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       2.35e-006       1.83         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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