ChemSpider 2D Image | 4-({5-Bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitrile | C21H16BrN5O2

4-({5-Bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitrile

  • Molecular FormulaC21H16BrN5O2
  • Average mass450.288 Da
  • Monoisotopic mass449.048737 Da
  • ChemSpider ID441328

More details:

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

(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL
4-({5-Brom-2-[(4-cyanphenyl)amino]-6-(hydroxymethyl)-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitril [German] [ACD/IUPAC Name]
4-({5-Bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitrile [ACD/IUPAC Name]
4-({5-Bromo-2-[(4-cyanophényl)amino]-6-(hydroxyméthyl)-4-pyrimidinyl}oxy)-3,5-diméthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)-4-pyrimidinyl]oxy]-3,5-dimethyl- [ACD/Index Name]
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
R-185545

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

AIDS168580 [DBID]
AIDS-168580 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 663.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.9±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 487.78
ACD/KOC (pH 5.5): 2923.03
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 487.77
ACD/KOC (pH 7.4): 2922.96
Polar Surface Area: 115 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 85.1±5.0 dyne/cm
Molar Volume: 285.6±5.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-016  (Modified Grain method)
    Subcooled liquid VP: 1.27E-013 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):  0.2954
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35666 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.840E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -13.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2031
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7205  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4544
 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):  1.69E-011 Pa (1.27E-013 mm Hg)
  Log Koa (Koawin est  ): 17.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+005 
       Octanol/air (Koa) model:  8.55E+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 =  54.4531 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.357 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    :  2574
      Log Koc:  3.411 

 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 = 1.748 (BCF = 55.97)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.688E+012  hours   (7.034E+010 days)
    Half-Life from Model Lake : 1.842E+013  hours   (7.673E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0107          4.71         1000       
   Water     4.6             4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.08            3.89e+004    0          
     Persistence Time: 6.86e+003 hr

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