ChemSpider 2D Image | N-(5-Chloro-2,4-dimethoxyphenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6(2H)-yl)acetamide | C21H19ClN4O4

N-(5-Chloro-2,4-dimethoxyphenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6(2H)-yl)acetamide

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID4245681

More details:






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

N-(5-Chlor-2,4-dimethoxyphenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6(2H)-yl)acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2,4-dimethoxyphenyl)-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6(2H)-yl)acetamide [ACD/IUPAC Name]
N-(5-Chloro-2,4-diméthoxyphényl)-2-(4-méthyl-2-oxopyrimido[1,2-b]indazol-6(2H)-yl)acétamide [French] [ACD/IUPAC Name]
Pyrimido[1,2-b]indazole-6(2H)-acetamide, N-(5-chloro-2,4-dimethoxyphenyl)-4-methyl-2-oxo- [ACD/Index Name]

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

ChemDiv2_007853 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.23
ACD/KOC (pH 5.5): 1047.00
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.23
ACD/KOC (pH 7.4): 1047.03
Polar Surface Area: 83 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 301.6±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.55E-011 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):  37.17
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.563E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -14.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8359
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8788  (months      )
   Biowin4 (Primary Survey Model) :   3.4262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0716
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6369
 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):  2.07E-009 Pa (1.55E-011 mm Hg)
  Log Koa (Koawin est  ): 16.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+003 
       Octanol/air (Koa) model:  6.12E+003 
   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 =  77.6772 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1.109E+005
      Log Koc:  5.045 

 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 = 0.877 (BCF = 7.526)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+013  hours   (4.582E+011 days)
    Half-Life from Model Lake :   1.2E+014  hours   (4.999E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       8.41e-005       2.91         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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