ChemSpider 2D Image | etravirine | C20H15BrN6O

etravirine

  • Molecular FormulaC20H15BrN6O
  • Average mass435.277 Da
  • Monoisotopic mass434.049072 Da
  • ChemSpider ID168313

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

4-({6-Amino-5-brom-2-[(4-cyanphenyl)amino]-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitril [German] [ACD/IUPAC Name]
4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl}oxy)-3,5-dimethylbenzonitrile [ACD/IUPAC Name]
4-({6-Amino-5-bromo-2-[(4-cyanophényl)amino]-4-pyrimidinyl}oxy)-3,5-diméthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[[6-amino-5-bromo-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethyl- [ACD/Index Name]
etravirina [Spanish] [INN]
étravirine [French] [INN]
etravirinum [Latin] [INN]
этравирин [Russian] [INN]
إيترافيرين [Arabic] [INN]
More...

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

0C50HW4FO1 [DBID]
R-165335 [DBID]
TMC 125 [DBID]
TMC125 [DBID]
TMC-125 [DBID]
UNII:0C50HW4FO1 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 637.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 339.3±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 106.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 709.61
ACD/KOC (pH 5.5): 3822.57
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 709.65
ACD/KOC (pH 7.4): 3822.77
Polar Surface Area: 121 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 86.2±5.0 dyne/cm
Molar Volume: 275.7±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):  589.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.3669
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.837E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -12.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.599
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8177
   Biowin2 (Non-Linear Model)     :   0.9825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6591  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2607
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8577
 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):  1.85E-008 Pa (1.39E-010 mm Hg)
  Log Koa (Koawin est  ): 16.599
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  162 
       Octanol/air (Koa) model:  9.75E+003 
   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 = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  4.404E+004
      Log Koc:  4.644 

 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 = 2.398 (BCF = 250.2)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.894E+011  hours   (7.891E+009 days)
    Half-Life from Model Lake : 2.066E+012  hours   (8.608E+010 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       0.000119        1.28         1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.83            3.89e+004    0          
     Persistence Time: 8.07e+003 hr




                    

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