ChemSpider 2D Image | 2-[(1-Allyl-6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(1-naphthyl)acetamide | C19H18N4O2S

2-[(1-Allyl-6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(1-naphthyl)acetamide

  • Molecular FormulaC19H18N4O2S
  • Average mass366.437 Da
  • Monoisotopic mass366.115051 Da
  • ChemSpider ID1095610

More details:

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

2-[(1-Allyl-6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
2-[(1-Allyl-6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2-[(1-Allyl-6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)sulfanyl]-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[6-amino-1,4-dihydro-4-oxo-1-(2-propen-1-yl)-2-pyrimidinyl]thio]-N-1-naphthalenyl- [ACD/Index Name]
2-(1-Allyl-6-amino-4-oxo-1,4-dihydro-pyrimidin-2-ylsulfanyl)-N-naphthalen-1-yl-acetamide
2-(6-amino-4-oxo-1-prop-2-enylhydropyrimidin-2-ylthio)-N-naphthylacetamide
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
2-[(1-allyl-6-amino-4-keto-pyrimidin-2-yl)thio]-N-(1-naphthyl)acetamide
2-[(1-allyl-6-amino-4-oxo-1,4-dihydro-2-pyrimidinyl)thio]-N-1-naphthylacetamide
2-[(1-allyl-6-amino-4-oxo-1,4-dihydropyrimidin-2-yl)thio]-N-1-naphthylacetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07023817 [DBID]
MLS000534881 [DBID]
SMR000142316 [DBID]
ZINC01132230 [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: 1.669
    Molar Refractivity: 103.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.47
    ACD/KOC (pH 5.5): 257.56
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.70
    ACD/KOC (pH 7.4): 261.14
    Polar Surface Area: 113 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 278.0±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-014  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  357.3
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1725.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.299E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -15.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.8329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0370
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4646
 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):  3.71E-009 Pa (2.78E-011 mm Hg)
  Log Koa (Koawin est  ): 16.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  809 
       Octanol/air (Koa) model:  7.98E+003 
   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 = 277.6473 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.737 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 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    :  1.01E+006
      Log Koc:  6.004 

 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 = 0.327 (BCF = 2.124)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.961E+013  hours   (2.901E+012 days)
    Half-Life from Model Lake : 7.594E+014  hours   (3.164E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.15e-005       0.884        1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

    Click to predict properties on the Chemicalize site


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