ChemSpider 2D Image | Nolatrexed | C14H12N4OS

Nolatrexed

  • Molecular FormulaC14H12N4OS
  • Average mass284.336 Da
  • Monoisotopic mass284.073181 Da
  • ChemSpider ID97268

More details:

Featured data source
The Merck Index Online

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

147149-76-6 [RN]
2-Amino-6-methyl-5-(4-pyridinylsulfanyl)-4(1H)-chinazolinon [German] [ACD/IUPAC Name]
2-Amino-6-methyl-5-(4-pyridinylsulfanyl)-4(1H)-quinazolinone [ACD/IUPAC Name]
2-Amino-6-méthyl-5-(4-pyridinylsulfanyl)-4(1H)-quinazolinone [French] [ACD/IUPAC Name]
2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3,4-dihydroquinazolin-4-one
2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)-3H-quinazolin-4-one
2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)quinazolin-4(3H)-one
2-amino-6-methyl-5-(pyridin-4-ylsulfanyl)quinazolin-4-ol
4(1H)-Quinazolinone, 2-amino-6-methyl-5-(4-pyridinylthio)- [ACD/Index Name]
4-quinazolinol, 2-amino-6-methyl-5-(4-pyridinylthio)-
More...

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

7683 [DBID]
AG 337 [DBID]
AIDS157719 [DBID]
AIDS-157719 [DBID]
NCI60_016753 [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: 493.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.1±3.0 kJ/mol
    Flash Point: 252.3±31.5 °C
    Index of Refraction: 1.748
    Molar Refractivity: 79.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 1.98
    ACD/BCF (pH 5.5): 18.55
    ACD/KOC (pH 5.5): 278.60
    ACD/LogD (pH 7.4): 1.99
    ACD/BCF (pH 7.4): 19.22
    ACD/KOC (pH 7.4): 288.74
    Polar Surface Area: 106 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 61.7±7.0 dyne/cm
    Molar Volume: 194.3±7.0 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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-012  (Modified Grain method)
    Subcooled liquid VP: 1.29E-009 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):  420.5
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1364e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.935E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -16.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2785
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1469  (months      )
   Biowin4 (Primary Survey Model) :   3.2419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2342
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2550
 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):  1.72E-007 Pa (1.29E-009 mm Hg)
  Log Koa (Koawin est  ): 18.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.4 
       Octanol/air (Koa) model:  1.26E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.1360 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.345E+004
      Log Koc:  4.728 

 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 = 0.703 (BCF = 5.047)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.124E+015  hours   (1.302E+014 days)
    Half-Life from Model Lake : 3.408E+016  hours   (1.42E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       2.7e-009        1.16         1000       
   Water     27.2            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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