ChemSpider 2D Image | TCMDC-131943 | C14H12N4S

TCMDC-131943

  • Molecular FormulaC14H12N4S
  • Average mass268.337 Da
  • Monoisotopic mass268.078278 Da
  • ChemSpider ID393653

More details:

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

2,4-Quinazolinediamine, 5-(phenylthio)- [ACD/Index Name]
5-(Phenylsulfanyl)-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
5-(Phenylsulfanyl)-2,4-quinazolinediamine [ACD/IUPAC Name]
5-(Phénylsulfanyl)-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
5-(Phenylsulfanyl)quinazoline-2,4-diamine
5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
TCMDC-131943
5-Phenylthioquinazoline-2,4-diamine
GW997
TQ3

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

AIDS032351 [DBID]
AIDS-032351 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.645224277 GlaxoSmithKline Malaria Set

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.0±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.1±32.3 °C
Index of Refraction: 1.779
Molar Refractivity: 79.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.57
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 33.61
ACD/KOC (pH 7.4): 302.56
Polar Surface Area: 103 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 87.0±5.0 dyne/cm
Molar Volume: 190.5±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-007 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):  21.31
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.021 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.35E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.612E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2804
   Biowin2 (Non-Linear Model)     :   0.0564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3358
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2648
 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):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 13.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.5707 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.715E+004
      Log Koc:  4.570 

 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 = 1.953 (BCF = 89.77)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+009  hours   (5.437E+007 days)
    Half-Life from Model Lake : 1.424E+010  hours   (5.931E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       4.83e-005       1.21         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.753           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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