ChemSpider 2D Image | Dapivirine | C20H19N5

Dapivirine

  • Molecular FormulaC20H19N5
  • Average mass329.398 Da
  • Monoisotopic mass329.164032 Da
  • ChemSpider ID185837

More details:






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

244767-67-7 [RN]
4-{[4-(Mesitylamino)-2-pyrimidinyl]amino}benzonitril [German] [ACD/IUPAC Name]
4-{[4-(Mesitylamino)-2-pyrimidinyl]amino}benzonitrile [ACD/IUPAC Name]
4-{[4-(Mésitylamino)-2-pyrimidinyl]amino}benzonitrile [French] [ACD/IUPAC Name]
4-{[4-(Mesitylamino)pyrimidin-2-yl]amino}benzonitrile
Benzonitrile, 4-[[4-[(2,4,6-trimethylphenyl)amino]-2-pyrimidinyl]amino]- [ACD/Index Name]
dapivirinum [Latin] [INN]
R-147681
TMC120
More...

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

AIDS-105293 [DBID]
AIDS105293 [DBID]
R 147681 [DBID]
TMC 120 [DBID]
TMC-120 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1534
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1534
      no pictogram Axon Medchem 1534
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1534
      Warning Axon Medchem 1534
    • Target Organs:

      Reverse Transcriptase inhibitor TargetMol T1815
    • Bio Activity:

      Anti-infection; MedChem Express HY-14266
      Dapivirine(TMC 120, TMC 120 R147681) is a NNRTI for HIV reverse transcriptase with IC50 of 24 nM, inhibits a broad panel of HIV-1 isolates from different classes, inclucing a wide range of NNRTI-resis tant isolates. MedChem Express
      DNA Damage/DNA Repair;Microbiology & Virology TargetMol T1815
      HIV NNRTIs MedChem Express HY-14266
      Reverse Transcriptase TargetMol T1815

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

Density: 1.2±0.1 g/cm3
Boiling Point: 557.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.2±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 272.08
ACD/KOC (pH 5.5): 1538.24
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 589.69
ACD/KOC (pH 7.4): 3333.92
Polar Surface Area: 74 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 267.7±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-010  (Modified Grain method)
    Subcooled liquid VP: 4.73E-008 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):  0.4947
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.722E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5942
   Biowin2 (Non-Linear Model)     :   0.7094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8944  (months      )
   Biowin4 (Primary Survey Model) :   2.8849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3214
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5983
 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):  6.31E-006 Pa (4.73E-008 mm Hg)
  Log Koa (Koawin est  ): 14.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  50.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.666E+004
      Log Koc:  4.564 

 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 = 2.867 (BCF = 736.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.08E+008  hours   (8.665E+006 days)
    Half-Life from Model Lake : 2.269E+009  hours   (9.452E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000577        1.28         1000       
   Water     7.43            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  9.91            1.3e+004     0          
     Persistence Time: 3.13e+003 hr




                    

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