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ChemSpider 2D Image | 5-(4-Methoxyphenylthio)quinazoline-2,4-diamine | C15H14N4OS

5-(4-Methoxyphenylthio)quinazoline-2,4-diamine

  • Molecular FormulaC15H14N4OS
  • Average mass298.363 Da
  • Monoisotopic mass298.088837 Da
  • ChemSpider ID406914

More details:

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

2,4-Quinazolinediamine, 5-[(4-methoxyphenyl)thio]- [ACD/Index Name]
5-(4-Methoxyphenylthio)quinazoline-2,4-diamine
5-[(4-Methoxyphenyl)sulfanyl]-2,4-chinazolindiamin [German] [ACD/IUPAC Name]
5-[(4-Methoxyphenyl)sulfanyl]-2,4-quinazolinediamine [ACD/IUPAC Name]
5-[(4-Méthoxyphényl)sulfanyl]-2,4-quinazolinediamine [French] [ACD/IUPAC Name]
5-[(4-methoxyphenyl)sulfanyl]quinazoline-2,4-diamine
5-(4-Methoxy-phenylsulfanyl)-quinazoline-2,4-diamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL330868/

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

AIDS032369 [DBID]
AIDS-032369 [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: 616.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.4±34.3 °C
Index of Refraction: 1.746
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.55
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 27.84
ACD/KOC (pH 7.4): 268.15
Polar Surface Area: 112 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 82.6±5.0 dyne/cm
Molar Volume: 212.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-010  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  12.22
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.125 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 :   4.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.320E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -11.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2699
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2118  (months      )
   Biowin4 (Primary Survey Model) :   3.2776  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2377
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2891
 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):  5.04E-006 Pa (3.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.595 
       Octanol/air (Koa) model:  468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0365 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.645E+004
      Log Koc:  4.422 

 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 = 2.015 (BCF = 103.6)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.325E+010  hours   (9.687E+008 days)
    Half-Life from Model Lake : 2.536E+011  hours   (1.057E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       6.99e-006       1.2          1000       
   Water     9.15            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.849           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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