ChemSpider 2D Image | N~4~-(3-Methyl-1H-indazol-6-yl)-N~2~-(3,4,5-trimethoxyphenyl)-2,4-pyrimidinediamine | C21H22N6O3

N4-(3-Methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)-2,4-pyrimidinediamine

  • Molecular FormulaC21H22N6O3
  • Average mass406.438 Da
  • Monoisotopic mass406.175354 Da
  • ChemSpider ID7998359

More details:

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

2,4-Pyrimidinediamine, N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
N4-(3-Methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-(3-Methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)-2,4-pyrimidinediamine [ACD/IUPAC Name]
N4-(3-Méthyl-1H-indazol-6-yl)-N2-(3,4,5-triméthoxyphényl)-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
4-N-(3-methyl-1H-indazol-6-yl)-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
GW612286X
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479079/
N4-(3-methyl-1H-indazol-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
pyrimidine, 5a

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.1±34.3 °C
Index of Refraction: 1.698
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 64.83
ACD/KOC (pH 5.5): 539.57
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 150.93
ACD/KOC (pH 7.4): 1256.21
Polar Surface Area: 106 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 301.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-013  (Modified Grain method)
    Subcooled liquid VP: 7.18E-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):  14
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1307 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.487E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -15.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5369
   Biowin2 (Non-Linear Model)     :   0.6781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7819  (months      )
   Biowin4 (Primary Survey Model) :   3.2074  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4640
 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):  9.57E-009 Pa (7.18E-011 mm Hg)
  Log Koa (Koawin est  ): 18.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  313 
       Octanol/air (Koa) model:  4.89E+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 = 402.6248 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.127 Min
   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    :  2.489E+004
      Log Koc:  4.396 

 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 = 1.374 (BCF = 23.65)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.961E+014  hours   (8.17E+012 days)
    Half-Life from Model Lake : 2.139E+015  hours   (8.912E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       7.2e-007        0.638        1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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