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ChemSpider 2D Image | N-Butyl-2-(methylsulfanyl)pyrido[2,3-d]pyrimidin-4-amine | C12H16N4S

N-Butyl-2-(methylsulfanyl)pyrido[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC12H16N4S
  • Average mass248.347 Da
  • Monoisotopic mass248.109573 Da
  • ChemSpider ID152636

More details:

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

N-Butyl-2-(methylsulfanyl)pyrido[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Butyl-2-(methylsulfanyl)pyrido[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Butyl-2-(méthylsulfanyl)pyrido[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidin-4-amine, N-butyl-2-(methylthio)- [ACD/Index Name]
4-n-butylamino-2-methylthiopyrido(2,3-d)pyrimidine
72564-68-2 [RN]
BAMPP
Butyl-(2-methylsulfanyl-pyrido[2,3-d]pyrimidin-4-yl)-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL345830/
Pyrido(2,3-d)pyrimidin-4-amine, N-butyl-2-(methylthio)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 452.3±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.3±30.9 °C
Index of Refraction: 1.621
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.24
ACD/KOC (pH 5.5): 1207.24
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.85
ACD/KOC (pH 7.4): 1237.70
Polar Surface Area: 76 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 206.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-007  (Modified Grain method)
    Subcooled liquid VP: 1.75E-005 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):  33.61
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  999.46 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.535E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -10.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5040
   Biowin2 (Non-Linear Model)     :   0.3587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0107
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1269
 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):  0.00233 Pa (1.75E-005 mm Hg)
  Log Koa (Koawin est  ): 13.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  17.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0444 
       Mackay model           :  0.0933 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3869 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9385
      Log Koc:  3.972 

 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 = 1.876 (BCF = 75.1)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.201E+009  hours   (5.006E+007 days)
    Half-Life from Model Lake : 1.311E+010  hours   (5.461E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.42e-005       9.73         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.525           3.24e+003    0          
     Persistence Time: 782 hr

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