ChemSpider 2D Image | (2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol | C21H24BrN5O2

(2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol

  • Molecular FormulaC21H24BrN5O2
  • Average mass458.352 Da
  • Monoisotopic mass457.111328 Da
  • ChemSpider ID393438

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-{4-[(4-Anilino-5-brom-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phenoxy}-3-(dimethylamino)-2-propanol [ACD/IUPAC Name]
(2S)-1-{4-[(4-Anilino-5-bromo-2-pyrimidinyl)amino]phénoxy}-3-(diméthylamino)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
2-Propanol, 1-[4-[[5-bromo-4-(phenylamino)-2-pyrimidinyl]amino]phenoxy]-3-(dimethylamino)-, (2S)- [ACD/Index Name]
(2R)-1-{4-[(4-ANILINO-5-BROMOPYRIMIDIN-2-YL)AMINO]PHENOXY}-3-(DIMETHYLAMINO)PROPAN-2-OL
(2S)-1-(4-{[5-bromo-4-(phenylamino)pyrimidin-2-yl]amino}phenoxy)-3-(dimethylamino)propan-2-ol
5-bromo-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-N-phenylpyrimidine-2,4-diamine
BWP

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 342.4±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 119.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.86
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 17.33
ACD/KOC (pH 7.4): 131.15
Polar Surface Area: 83 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 59.9±3.0 dyne/cm
Molar Volume: 319.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-014  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  58.56
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  319.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.132E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -16.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1650
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6494  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7396  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3974
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4928
 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):  5.47E-010 Pa (4.1E-012 mm Hg)
  Log Koa (Koawin est  ): 19.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+003 
       Octanol/air (Koa) model:  1.16E+007 
   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 = 296.6340 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.962 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    :  6106
      Log Koc:  3.786 

 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 = 0.779 (BCF = 6.005)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.22E+015  hours   (1.759E+014 days)
    Half-Life from Model Lake : 4.604E+016  hours   (1.918E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       2.44e-007       0.865        1000       
   Water     8.84            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 5.69e+003 hr

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