ChemSpider 2D Image | Divaplon | C17H17N3O2

Divaplon

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID59234

More details:






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

(6-Ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(6-Ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)(phenyl)methanone [ACD/IUPAC Name]
(6-Éthyl-7-méthoxy-5-méthylimidazo[1,2-a]pyrimidin-2-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
4AOV43246G
6476
6-Ethyl-7-methoxy-5-methylimidazo(1,2-a)pyrimidin-2-yl phenyl ketone
6-Ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl Phenyl Ketone
90808-12-1 [RN]
Divaplone [French] [INN]
More...

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

RU 32698 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.620
Molar Refractivity: 85.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.28
ACD/KOC (pH 5.5): 1070.14
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.42
ACD/KOC (pH 7.4): 1080.26
Polar Surface Area: 56 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 242.1±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.6E-007 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):  4.918
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  477.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.889E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9831
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3382  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1824
   Biowin6 (MITI Non-Linear Model):   0.0520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3849
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  20.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.8443 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.5
      Log Koc:  2.466 

 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 = 1.548 (BCF = 35.29)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.422E+008  hours   (1.426E+007 days)
    Half-Life from Model Lake : 3.734E+009  hours   (1.556E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000175        1.26         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

Click to predict properties on the Chemicalize site