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ChemSpider 2D Image | PD-173956 | C20H13Cl2FN4O

PD-173956

  • Molecular FormulaC20H13Cl2FN4O
  • Average mass415.248 Da
  • Monoisotopic mass414.045044 Da
  • ChemSpider ID4487675

More details:

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

305820-76-2 [RN]
6-(2,6-Dichlorophenyl)-2-[(4-fluorophenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one [ACD/IUPAC Name]
6-(2,6-Dichlorophényl)-2-[(4-fluorophényl)amino]-8-méthylpyrido[2,3-d]pyrimidin-7(8H)-one [French] [ACD/IUPAC Name]
6-(2,6-Dichlorphenyl)-2-[(4-fluorphenyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7(8H)-on [German] [ACD/IUPAC Name]
PD-173956
Pyrido[2,3-d]pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-[(4-fluorophenyl)amino]-8-methyl- [ACD/Index Name]
YR2DP5GJ1Y
6-(2,6-dichlorophenyl)-2-(4-fluoroanilino)-8-methylpyrido[2,3-d]pyrimidin-7-one
6-(2,6-dichlorophenyl)-2-[(4-fluorophenyl)amino]-8-methyl-7-pyrido[6,5-d]pyrimidinone
6-(2,6-dichlorophenyl)-2-[(4-fluorophenyl)amino]-8-methylpyrido[6,5-d]pyrimidin-7-one
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 584.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1939.46
ACD/KOC (pH 5.5): 7840.05
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 1948.79
ACD/KOC (pH 7.4): 7877.76
Polar Surface Area: 58 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 279.9±3.0 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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-012  (Modified Grain method)
    Subcooled liquid VP: 1.74E-009 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):  0.02818
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -11.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6486
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2722  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4522
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7307
 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):  2.32E-007 Pa (1.74E-009 mm Hg)
  Log Koa (Koawin est  ): 17.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  2.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.5326 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.574 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+005
      Log Koc:  5.090 

 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 = 3.755 (BCF = 5692)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.172E+009  hours   (3.405E+008 days)
    Half-Life from Model Lake : 8.915E+010  hours   (3.714E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000125        0.811        1000       
   Water     1.49            4.32e+003    1000       
   Soil      64              8.64e+003    1000       
   Sediment  34.5            3.89e+004    0          
     Persistence Time: 1.21e+004 hr

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