ChemSpider 2D Image | 8-{4-[(3,5-Dichloro-2-pyridinyl)oxy]phenoxy}-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C20H17Cl2N5O4

8-{4-[(3,5-Dichloro-2-pyridinyl)oxy]phenoxy}-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H17Cl2N5O4
  • Average mass462.286 Da
  • Monoisotopic mass461.065765 Da
  • ChemSpider ID896598

More details:

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

1H-Purine-2,6-dione, 8-[4-[(3,5-dichloro-2-pyridinyl)oxy]phenoxy]-7-ethyl-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
8-{4-[(3,5-Dichlor-2-pyridinyl)oxy]phenoxy}-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{4-[(3,5-Dichloro-2-pyridinyl)oxy]phenoxy}-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{4-[(3,5-Dichloro-2-pyridinyl)oxy]phénoxy}-7-éthyl-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[4-(3,5-dichloro(2-pyridyloxy))phenoxy]-7-ethyl-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione
8-[4-(3,5-Dichloro-pyridin-2-yloxy)-phenoxy]-7-ethyl-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
8-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

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

A2714/0115419 [DBID]
MLS000043880 [DBID]
SMR000021091 [DBID]
ZINC00718558 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 604.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.2±34.3 °C
Index of Refraction: 1.681
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 821.89
ACD/KOC (pH 5.5): 4246.45
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 821.90
ACD/KOC (pH 7.4): 4246.45
Polar Surface Area: 90 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 305.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-016  (Modified Grain method)
    Subcooled liquid VP: 6.59E-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):  0.4586
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.462E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2719
   Biowin2 (Non-Linear Model)     :   0.0088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4339  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1939
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2433
 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):  8.79E-011 Pa (6.59E-013 mm Hg)
  Log Koa (Koawin est  ): 18.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E+004 
       Octanol/air (Koa) model:  4.22E+005 
   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 =  42.5941 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.013 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    :  1234
      Log Koc:  3.091 

 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 = 2.396 (BCF = 249)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.449E+012  hours   (3.52E+011 days)
    Half-Life from Model Lake : 9.217E+013  hours   (3.84E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00073         6.03         1000       
   Water     4.06            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.84            3.89e+004    0          
     Persistence Time: 8.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement