ChemSpider 2D Image | 5-(p-Tolylthio)quinazoline-2,4-diamine | C15H14N4S

5-(p-Tolylthio)quinazoline-2,4-diamine

  • Molecular FormulaC15H14N4S
  • Average mass282.363 Da
  • Monoisotopic mass282.093903 Da
  • ChemSpider ID393654

More details:

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

168910-32-5 [RN]
2,4-Quinazolinediamine, 5-[(4-methylphenyl)thio]- [ACD/Index Name]
5-(p-Tolylthio)quinazoline-2,4-diamine
5-[(4-Methylphenyl)sulfanyl]-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
5-[(4-Methylphenyl)sulfanyl]-2,4-quinazolinediamine [ACD/IUPAC Name]
5-[(4-Méthylphényl)sulfanyl]-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
5-[(4-methylphenyl)thio]quinazoline-2,4-diamine
5-(4-methylphenyl)sulfanylquinazoline-2,4-diamine
5-(4-Methylphenylthio)quinazoline-2,4-diamine
5-(4-Tolylthio)-2,4-diaminoquinazoline
More...

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

AIDS032352 [DBID]
AIDS-032352 [DBID]
Maybridge3_004364 [DBID]
ZINC00172633 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 583.7±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: 1.755
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 2.61
ACD/KOC (pH 5.5): 17.97
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 92.84
ACD/KOC (pH 7.4): 639.41
Polar Surface Area: 103 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 81.6±5.0 dyne/cm
Molar Volume: 206.3±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.64E-010  (Modified Grain method)
    Subcooled liquid VP: 7.61E-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):  6.043
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.073 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 :   8.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.927E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2003
   Biowin2 (Non-Linear Model)     :   0.0142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2304  (months      )
   Biowin4 (Primary Survey Model) :   3.1551  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3443
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7593
 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):  1.01E-005 Pa (7.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  72.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.5459 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): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.018E+004
      Log Koc:  4.779 

 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 = 2.375 (BCF = 236.9)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+009  hours   (5.048E+007 days)
    Half-Life from Model Lake : 1.322E+010  hours   (5.507E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       6.32e-005       1.19         1000       
   Water     8.51            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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