ChemSpider 2D Image | 4-[4-(2-Amino-2-propanyl)phenyl]-5-chloro-N-{4-[2-(4-morpholinyl)ethyl]phenyl}-2-pyrimidinamine | C25H30ClN5O

4-[4-(2-Amino-2-propanyl)phenyl]-5-chloro-N-{4-[2-(4-morpholinyl)ethyl]phenyl}-2-pyrimidinamine

  • Molecular FormulaC25H30ClN5O
  • Average mass451.992 Da
  • Monoisotopic mass451.213898 Da
  • ChemSpider ID394661

More details:

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

2-Pyrimidinamine, 4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-[2-(4-morpholinyl)ethyl]phenyl]- [ACD/Index Name]
4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
4-[4-(2-Amino-2-propanyl)phenyl]-5-chlor-N-{4-[2-(4-morpholinyl)ethyl]phenyl}-2-pyrimidinamin [German] [ACD/IUPAC Name]
4-[4-(2-Amino-2-propanyl)phenyl]-5-chloro-N-{4-[2-(4-morpholinyl)ethyl]phenyl}-2-pyrimidinamine [ACD/IUPAC Name]
4-[4-(2-Amino-2-propanyl)phényl]-5-chloro-N-{4-[2-(4-morpholinyl)éthyl]phényl}-2-pyrimidinamine [French] [ACD/IUPAC Name]
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
4-ARYL-2-PHENYLAMINO PYRIMIDINE
AA2
CHEMBL233209

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.5±34.3 °C
Index of Refraction: 1.618
Molar Refractivity: 129.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 18.70
ACD/KOC (pH 7.4): 116.52
Polar Surface Area: 76 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 370.4±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-010 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):  4.776
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.993 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -14.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4119
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4455  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6191
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9269
 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):  3.15E-008 Pa (2.36E-010 mm Hg)
  Log Koa (Koawin est  ): 18.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.3 
       Octanol/air (Koa) model:  6.49E+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 = 355.7199 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.649 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    :  1.989E+005
      Log Koc:  5.299 

 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 = 2.446 (BCF = 279.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+013  hours   (4.55E+011 days)
    Half-Life from Model Lake : 1.191E+014  hours   (4.963E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       1.21e-006       0.722        1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  2.15            3.89e+004    0          
     Persistence Time: 8.19e+003 hr

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