ChemSpider 2D Image | MFCD18428537 | C15H11F3N4S

MFCD18428537

  • Molecular FormulaC15H11F3N4S
  • Average mass336.335 Da
  • Monoisotopic mass336.065643 Da
  • ChemSpider ID90784

More details:

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

2,4-Quinazolinediamine, 6-[[3-(trifluoromethyl)phenyl]thio]- [ACD/Index Name]
51123-99-0 [RN]
6-((3-(Trifluoromethyl)phenyl)thio)quinazoline-2,4-diamine
6-{[3-(Trifluormethyl)phenyl]sulfanyl}-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
6-{[3-(Trifluoromethyl)phenyl]sulfanyl}-2,4-quinazolinediamine [ACD/IUPAC Name]
6-{[3-(Trifluorométhyl)phényl]sulfanyl}-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
6-{[3-(Trifluoromethyl)phenyl]sulfanyl}quinazoline-2,4-diamine
MFCD18428537
2,4-Diamino-6-(5-trifluoromethylphenyl)thioquinazoline
2,4-Quinazolinediamine, 6-((3-(trifluoromethyl)phenyl)thio)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_002591 [DBID]
NCIMech_000537 [DBID]
NSC 305782 [DBID]
NSC305782 [DBID]
WR 159412 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 567.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 296.8±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 4.81
ACD/KOC (pH 5.5): 25.06
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 150.66
ACD/KOC (pH 7.4): 784.80
Polar Surface Area: 103 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 221.8±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  1.286
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1215 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 :   6.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.919E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -9.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4005
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6731  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8713  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4942
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3876
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9023 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.597E+005
      Log Koc:  5.415 

 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 = 2.695 (BCF = 495)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+008  hours   (7.001E+006 days)
    Half-Life from Model Lake : 1.833E+009  hours   (7.638E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000108        1.27         1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  4.5             3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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