ChemSpider 2D Image | 2-[(2,3-Difluorobenzyl)sulfanyl]-4-[(1-hydroxy-2-propanyl)amino]-6-methoxy-7(8H)-pteridinone | C17H17F2N5O3S

2-[(2,3-Difluorobenzyl)sulfanyl]-4-[(1-hydroxy-2-propanyl)amino]-6-methoxy-7(8H)-pteridinone

  • Molecular FormulaC17H17F2N5O3S
  • Average mass409.410 Da
  • Monoisotopic mass409.102020 Da
  • ChemSpider ID8311702

More details:






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

2-[(2,3-Difluorbenzyl)sulfanyl]-4-[(1-hydroxy-2-propanyl)amino]-6-methoxy-7(8H)-pteridinon [German] [ACD/IUPAC Name]
2-[(2,3-Difluorobenzyl)sulfanyl]-4-[(1-hydroxy-2-propanyl)amino]-6-methoxy-7(8H)-pteridinone [ACD/IUPAC Name]
2-[(2,3-Difluorobenzyl)sulfanyl]-4-[(1-hydroxy-2-propanyl)amino]-6-méthoxy-7(8H)-ptéridinone [French] [ACD/IUPAC Name]
7(8H)-Pteridinone, 2-[[(2,3-difluorophenyl)methyl]thio]-4-[(2-hydroxy-1-methylethyl)amino]-6-methoxy- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.672
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 119.16
ACD/KOC (pH 5.5): 982.09
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 7.24
ACD/KOC (pH 7.4): 59.67
Polar Surface Area: 134 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 263.8±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) =  -0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-015  (Modified Grain method)
    Subcooled liquid VP: 8.17E-013 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):  164
       log Kow used: -0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2144e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.12  (KowWin est)
  Log Kaw used:  -20.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9327
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3755
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4695
 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):  1.09E-010 Pa (8.17E-013 mm Hg)
  Log Koa (Koawin est  ): 20.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+004 
       Octanol/air (Koa) model:  1.77E+008 
   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 =  42.1831 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1143
      Log Koc:  3.058 

 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: -0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.615E+019  hours   (1.923E+018 days)
    Half-Life from Model Lake : 5.035E+020  hours   (2.098E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.18e-010       6.09         1000       
   Water     53.4            4.32e+003    1000       
   Soil      46.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr




                    

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