ChemSpider 2D Image | 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE | C18H20N4S

5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE

  • Molecular FormulaC18H20N4S
  • Average mass324.443 Da
  • Monoisotopic mass324.140869 Da
  • ChemSpider ID3416

More details:

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

2,4-Quinazolinediamine, 5-[[4-(1,1-dimethylethyl)phenyl]thio]- [ACD/Index Name]
5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
5-{[4-(2-Methyl-2-propanyl)phenyl]sulfanyl}-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
5-{[4-(2-Methyl-2-propanyl)phenyl]sulfanyl}-2,4-quinazolinediamine [ACD/IUPAC Name]
5-{[4-(2-Méthyl-2-propanyl)phényl]sulfanyl}-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
5-(4-tert-Butylphenylthio)quinazoline-2,4-diamine
5-[(4-tert-butylphenyl)sulfanyl]quinazoline-2,4-diamine
GW995
TQ5

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

AIDS032354 [DBID]
AIDS-032354 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±32.9 °C
Index of Refraction: 1.697
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 17.52
ACD/KOC (pH 5.5): 70.28
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 623.55
ACD/KOC (pH 7.4): 2501.93
Polar Surface Area: 103 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 69.1±5.0 dyne/cm
Molar Volume: 255.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.2355
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0438 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 :   1.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -10.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0583
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0002  (months      )
   Biowin4 (Primary Survey Model) :   3.0094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4421
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9605
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 15.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5825 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.651E+005
      Log Koc:  5.423 

 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 = 3.423 (BCF = 2651)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.551E+008  hours   (2.313E+007 days)
    Half-Life from Model Lake : 6.055E+009  hours   (2.523E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.000406        1.19         1000       
   Water     4.68            1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  30.4            1.3e+004     0          
     Persistence Time: 4e+003 hr

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