ChemSpider 2D Image | N-{4-[6-(Isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-4-methoxy-N-methylbenzamide | C19H21N5O2S

N-{4-[6-(Isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-4-methoxy-N-methylbenzamide

  • Molecular FormulaC19H21N5O2S
  • Average mass383.467 Da
  • Monoisotopic mass383.141602 Da
  • ChemSpider ID17593544

More details:






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

Benzamide, 4-methoxy-N-methyl-N-[4-[6-[(1-methylethyl)amino]-4-pyrimidinyl]-2-thiazolyl]- [ACD/Index Name]
N-{4-[6-(Isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-4-methoxy-N-methylbenzamid [German] [ACD/IUPAC Name]
N-{4-[6-(Isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-4-methoxy-N-methylbenzamide [ACD/IUPAC Name]
N-{4-[6-(Isopropylamino)-4-pyrimidinyl]-1,3-thiazol-2-yl}-4-méthoxy-N-méthylbenzamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.0±34.3 °C
Index of Refraction: 1.647
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 149.22
ACD/KOC (pH 5.5): 1250.98
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 149.66
ACD/KOC (pH 7.4): 1254.74
Polar Surface Area: 108 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 298.1±3.0 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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  5.568
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -17.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.6447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1045  (months      )
   Biowin4 (Primary Survey Model) :   3.4687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2560
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9837
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 20.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  2.14E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3805 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4877
      Log Koc:  3.688 

 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 = 1.863 (BCF = 72.91)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.914E+016  hours   (7.975E+014 days)
    Half-Life from Model Lake : 2.088E+017  hours   (8.7E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       1.82e-010       5.2          1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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