ChemSpider 2D Image | 4-(Isobutylamino)-6-(4-methylphenyl)-2-(methylsulfanyl)-5-pyrimidinecarbonitrile | C17H20N4S

4-(Isobutylamino)-6-(4-methylphenyl)-2-(methylsulfanyl)-5-pyrimidinecarbonitrile

  • Molecular FormulaC17H20N4S
  • Average mass312.432 Da
  • Monoisotopic mass312.140869 Da
  • ChemSpider ID20530278

More details:






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

4-(Isobutylamino)-6-(4-methylphenyl)-2-(methylsulfanyl)-5-pyrimidincarbonitril [German] [ACD/IUPAC Name]
4-(Isobutylamino)-6-(4-methylphenyl)-2-(methylsulfanyl)-5-pyrimidinecarbonitrile [ACD/IUPAC Name]
4-(Isobutylamino)-6-(4-méthylphényl)-2-(méthylsulfanyl)-5-pyrimidinecarbonitrile [French] [ACD/IUPAC Name]
5-Pyrimidinecarbonitrile, 4-(4-methylphenyl)-6-[(2-methylpropyl)amino]-2-(methylthio)- [ACD/Index Name]
1011697-41-8 [RN]
4-(4-methylphenyl)-6-(2-methylpropylamino)-2-methylsulfanylpyrimidine-5-carbonitrile
4-(4-METHYLPHENYL)-6-[(2-METHYLPROPYL)AMINO]-2-(METHYLSULFANYL)PYRIMIDINE-5-CARBONITRILE
C17H20N4S

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 538.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.3±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.04
ACD/BCF (pH 5.5): 3972.75
ACD/KOC (pH 5.5): 13116.24
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3973.18
ACD/KOC (pH 7.4): 13117.68
Polar Surface Area: 87 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 57.8±5.0 dyne/cm
Molar Volume: 264.7±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-009  (Modified Grain method)
    Subcooled liquid VP: 2.78E-007 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):  0.7763
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.473E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -9.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7267
   Biowin2 (Non-Linear Model)     :   0.8683
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2165  (months      )
   Biowin4 (Primary Survey Model) :   3.1549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2291
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5738
 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):  3.71E-005 Pa (2.78E-007 mm Hg)
  Log Koa (Koawin est  ): 14.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0809 
       Octanol/air (Koa) model:  40.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.745 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7570 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.806 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4385
      Log Koc:  3.642 

 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 = 2.781 (BCF = 604.5)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.103E+008  hours   (8.764E+006 days)
    Half-Life from Model Lake : 2.295E+009  hours   (9.561E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.000111        9.25         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr




                    

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