ChemSpider 2D Image | 6-Amino-2-{[2-(4-tert-butylphenoxy)ethyl]sulfanyl}pyrimidin-4(1H)-one | C16H21N3O2S

6-Amino-2-{[2-(4-tert-butylphenoxy)ethyl]sulfanyl}pyrimidin-4(1H)-one

  • Molecular FormulaC16H21N3O2S
  • Average mass319.422 Da
  • Monoisotopic mass319.135437 Da
  • ChemSpider ID1704344

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

4(1H)-Pyrimidinone, 6-amino-2-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]thio]- [ACD/Index Name]
4(3H)-pyrimidinone, 6-amino-2-[[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]thio]-
6-Amino-2-({2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Amino-2-({2-[4-(2-methyl-2-propanyl)phenoxy]ethyl}sulfanyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Amino-2-({2-[4-(2-méthyl-2-propanyl)phénoxy]éthyl}sulfanyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-Amino-2-{[2-(4-tert-butylphenoxy)ethyl]sulfanyl}pyrimidin-4(1H)-one
340740-99-0 [RN]
4-AMINO-2-[2-(4-TERT-BUTYLPHENOXY)ETHYLSULFANYL]-1H-PYRIMIDIN-6-ONE
6-amino-2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-1H-pyrimidin-4-one
6-Amino-2-[2-(4-tert-butyl-phenoxy)-ethylsulfanyl]-1H-pyrimidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/40741577 [DBID]
BAS 03839387 [DBID]
EU-0079326 [DBID]
ZINC02980303 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.8±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 89.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.28
    ACD/KOC (pH 5.5): 582.51
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 48.46
    ACD/KOC (pH 7.4): 550.48
    Polar Surface Area: 102 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 260.4±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-012  (Modified Grain method)
    Subcooled liquid VP: 1.76E-009 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):  72.55
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2313.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.637E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -12.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6973
   Biowin2 (Non-Linear Model)     :   0.5269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2475  (months      )
   Biowin4 (Primary Survey Model) :   3.3538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1971
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2152
 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):  2.35E-007 Pa (1.76E-009 mm Hg)
  Log Koa (Koawin est  ): 15.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.8 
       Octanol/air (Koa) model:  284 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.4549 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.279E+005
      Log Koc:  5.107 

 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 = 1.206 (BCF = 16.08)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.643E+011  hours   (6.845E+009 days)
    Half-Life from Model Lake : 1.792E+012  hours   (7.467E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.9e-005        1.63         1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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