ChemSpider 2D Image | 1-Phenyl-2-(1H-purin-6-ylsulfanyl)ethanone | C13H10N4OS

1-Phenyl-2-(1H-purin-6-ylsulfanyl)ethanone

  • Molecular FormulaC13H10N4OS
  • Average mass270.310 Da
  • Monoisotopic mass270.057526 Da
  • ChemSpider ID597422

More details:

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

1-Phenyl-2-(1H-purin-6-ylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-Phenyl-2-(1H-purin-6-ylsulfanyl)ethanone [ACD/IUPAC Name]
1-Phényl-2-(1H-purin-6-ylsulfanyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-phenyl-2- (1H-purin-6-ylthio)-
Ethanone, 1-phenyl-2-(7H-purin-6-ylthio)- [ACD/Index Name]
1-PHENYL-2-(7H-PURIN-6-YLSULFANYL)ETHAN-1-ONE
1-PHENYL-2-(9H-PURIN-6-YLSULFANYL)ETHAN-1-ONE
1-Phenyl-2-(9H-purin-6-ylsulfanyl)-ethanone
1-phenyl-2-(9H-purin-6-ylthio)ethanone
1-phenyl-2-purin-6-ylthioethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2022/0084842 [DBID]
MLS000554887 [DBID]
NCGC00013290 [DBID]
NCI60_001873 [DBID]
NCIStruc1_000368 [DBID]
NCIStruc2_000415 [DBID]
NSC23082 [DBID]
NSC-23082 [DBID]
SMR000147004 [DBID]
ZINC00052703 [DBID]
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 578.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±27.3 °C
    Index of Refraction: 1.722
    Molar Refractivity: 73.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.44
    ACD/KOC (pH 5.5): 235.22
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.72
    ACD/KOC (pH 7.4): 223.51
    Polar Surface Area: 97 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 86.5±5.0 dyne/cm
    Molar Volume: 186.3±5.0 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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.74E-008 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):  2182
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -11.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7538
   Biowin2 (Non-Linear Model)     :   0.6263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1326
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0204
 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):  2.32E-006 Pa (1.74E-008 mm Hg)
  Log Koa (Koawin est  ): 12.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29 
       Octanol/air (Koa) model:  2.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.2414 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  259.3
      Log Koc:  2.414 

 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 = -0.709 (BCF = 0.1952)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.209E+010  hours   (1.337E+009 days)
    Half-Life from Model Lake :   3.5E+011  hours   (1.458E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       2.82e-005       1.24         1000       
   Water     39.7            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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