ChemSpider 2D Image | PSB-10 | C16H14Cl3N5O

PSB-10

  • Molecular FormulaC16H14Cl3N5O
  • Average mass398.674 Da
  • Monoisotopic mass397.026398 Da
  • ChemSpider ID8494167
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(8R)-8-Ethyl-4-methyl-2-(2,3,5-trichlorophenyl)-1,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-one [ACD/IUPAC Name]
(8R)-8-Éthyl-4-méthyl-2-(2,3,5-trichlorophényl)-1,4,7,8-tétrahydro-5H-imidazo[2,1-i]purin-5-one [French] [ACD/IUPAC Name]
(8R)-8-Ethyl-4-methyl-2-(2,3,5-trichlorphenyl)-1,4,7,8-tetrahydro-5H-imidazo[2,1-i]purin-5-on [German] [ACD/IUPAC Name]
5H-Imidazo[2,1-i]purin-5-one, 8-ethyl-1,4,7,8-tetrahydro-4-methyl-2-(2,3,5-trichlorophenyl)-, (8R)- [ACD/Index Name]
PSB-10 [Wiki]
(8R)-8-ethyl-4-methyl-2-(2,3,5-trichlorophenyl)-7,8-dihydro-1H-imidazo[2,1-f]purin-5-one
(r)-8-ethyl-4-methyl-2-(2,3,5-trichlorophenyl)-4,5,7,8-tetrahydro-1h-imidazo[2,1-i]purin-5-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 621.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.7±34.3 °C
Index of Refraction: 1.767
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.01
ACD/KOC (pH 5.5): 1637.32
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.58
ACD/KOC (pH 7.4): 1708.23
Polar Surface Area: 65 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 235.3±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.1804
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -13.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0105
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3566
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7753
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 18.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  2.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2560 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.857E+005
      Log Koc:  5.456 

 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 = 3.121 (BCF = 1322)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.531E+012  hours   (1.888E+011 days)
    Half-Life from Model Lake : 4.943E+013  hours   (2.06E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       1.93e-008       27.7         1000       
   Water     2.97            4.32e+003    1000       
   Soil      83.8            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 9.37e+003 hr




                    

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