Found 251 results

Search term: MF = 'C_{21}H_{16}F_{3}N_{5}O_{3}'
ChemSpider 2D Image | N-(3,4-Difluorophenyl)-2-[6-(4-fluorobenzyl)-2-methyl-5,7-dioxo-2,5,6,7-tetrahydro-4H-pyrazolo[4,3-d]pyrimidin-4-yl]acetamide | C21H16F3N5O3

N-(3,4-Difluorophenyl)-2-[6-(4-fluorobenzyl)-2-methyl-5,7-dioxo-2,5,6,7-tetrahydro-4H-pyrazolo[4,3-d]pyrimidin-4-yl]acetamide

  • Molecular FormulaC21H16F3N5O3
  • Average mass443.379 Da
  • Monoisotopic mass443.120514 Da
  • ChemSpider ID20472842

More details:

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

4H-Pyrazolo[4,3-d]pyrimidine-4-acetamide, N-(3,4-difluorophenyl)-6-[(4-fluorophenyl)methyl]-2,5,6,7-tetrahydro-2-methyl-5,7-dioxo- [ACD/Index Name]
N-(3,4-Difluorophenyl)-2-[6-(4-fluorobenzyl)-2-methyl-5,7-dioxo-2,5,6,7-tetrahydro-4H-pyrazolo[4,3-d]pyrimidin-4-yl]acetamide [ACD/IUPAC Name]
N-(3,4-Difluorophényl)-2-[6-(4-fluorobenzyl)-2-méthyl-5,7-dioxo-2,5,6,7-tétrahydro-4H-pyrazolo[4,3-d]pyrimidin-4-yl]acétamide [French] [ACD/IUPAC Name]
N-(3,4-Difluorphenyl)-2-[6-(4-fluorbenzyl)-2-methyl-5,7-dioxo-2,5,6,7-tetrahydro-4H-pyrazolo[4,3-d]pyrimidin-4-yl]acetamid [German] [ACD/IUPAC Name]
951617-48-4 [RN]
N-(3,4-difluorophenyl)-2-(6-(4-fluorobenzyl)-2-methyl-5,7-dioxo-6,7-dihydro-2H-pyrazolo[4,3-d]pyrimidin-4(5H)-yl)acetamide
N-(3,4-difluorophenyl)-2-{6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxo-2H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}acetamide
N-(3-methylphenyl)-2-(7-oxo-3-phenylisothiazolo[4,5-d]pyrimidin-6(7H)-yl)acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.52
ACD/KOC (pH 5.5): 483.72
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.52
ACD/KOC (pH 7.4): 483.70
Polar Surface Area: 88 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 297.8±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-015  (Modified Grain method)
    Subcooled liquid VP: 2.16E-012 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):  31.36
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.079E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -15.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6834
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9443  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3683
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5562
 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):  2.88E-010 Pa (2.16E-012 mm Hg)
  Log Koa (Koawin est  ): 17.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  8.15E+004 
   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 = 207.8374 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 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    :  6223
      Log Koc:  3.794 

 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 = 0.849 (BCF = 7.071)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.633E+014  hours   (6.804E+012 days)
    Half-Life from Model Lake : 1.781E+015  hours   (7.422E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       2.9e-005        1.24         1000       
   Water     23.1            4.32e+003    1000       
   Soil      76.8            8.64e+003    1000       
   Sediment  0.0948          3.89e+004    0          
     Persistence Time: 3.03e+003 hr

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