ChemSpider 2D Image | 2-[(4-Amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-furylmethyl)acetamide | C11H12N4O3S

2-[(4-Amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-furylmethyl)acetamide

  • Molecular FormulaC11H12N4O3S
  • Average mass280.303 Da
  • Monoisotopic mass280.063019 Da
  • ChemSpider ID698973

More details:

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

2-[(4-Amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(2-furylmethyl)acetamide
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-furylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-furylmethyl)acetamide [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-furylméthyl)acétamide [French] [ACD/IUPAC Name]
2-[(6-Amino-4-oxo-1,4-dihydropyrimidin-2-yl)sulfanyl]-N-(2-furylmethyl)acetamide
acetamide, 2-[(4-amino-1,6-dihydro-6-oxo-2-pyrimidinyl)thio]-N-(2-furanylmethyl)-
Acetamide, 2-[(6-amino-1,4-dihydro-4-oxo-2-pyrimidinyl)thio]-N-(2-furanylmethyl)- [ACD/Index Name]
2-((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)-N-(furan-2-ylmethyl)acetamide
2-(4-Amino-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
2-(6-amino-4-oxo(3-hydropyrimidin-2-ylthio))-N-(2-furylmethyl)acetamide
More...

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

A2085/0087681 [DBID]
AG-205/13109261 [DBID]
EU-0077317 [DBID]
ZINC00122435 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.711
    Molar Refractivity: 70.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.49
    ACD/LogD (pH 5.5): -0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 14.52
    ACD/LogD (pH 7.4): -0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 13.13
    Polar Surface Area: 135 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 68.7±7.0 dyne/cm
    Molar Volume: 179.2±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) =  -1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-013  (Modified Grain method)
    Subcooled liquid VP: 1.55E-010 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):  1.881e+004
       log Kow used: -1.62 (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 :   1.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.843E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.62  (KowWin est)
  Log Kaw used:  -15.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9781
   Biowin2 (Non-Linear Model)     :   0.9443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1043
 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):  2.07E-008 Pa (1.55E-010 mm Hg)
  Log Koa (Koawin est  ): 13.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  145 
       Octanol/air (Koa) model:  7.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.0791 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.481E+004
      Log Koc:  4.171 

 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: -1.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.356E+013  hours   (2.232E+012 days)
    Half-Life from Model Lake : 5.843E+014  hours   (2.435E+013 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       2.53e-006       1.2          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


    Advertisement