ChemSpider 2D Image | N'-[4-(2-Amino-4-methyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N,N-dimethyl-1,4-benzenediamine | C16H18N6S

N'-[4-(2-Amino-4-methyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N,N-dimethyl-1,4-benzenediamine

  • Molecular FormulaC16H18N6S
  • Average mass326.419 Da
  • Monoisotopic mass326.131378 Da
  • ChemSpider ID5021770

More details:

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

1,4-Benzenediamine, N4-[4-(2-amino-4-methyl-5-thiazolyl)-2-pyrimidinyl]-N1,N1-dimethyl- [ACD/Index Name]
507487-91-4 [RN]
N'-[4-(2-Amino-4-methyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N,N-dimethyl-1,4-benzenediamine [ACD/IUPAC Name]
N'-[4-(2-Amino-4-méthyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N,N-diméthyl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N'-[4-(2-Amino-4-methyl-1,3-thiazol-5-yl)-2-pyrimidinyl]-N,N-dimethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N'-[4-(2-Amino-4-Methyl-1,3-Thiazol-5-Yl)pyrimidin-2-Yl]-N,N-Dimethylbenzene-1,4-Diamine
18K
N-[4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-N',N'-dimethyl-benzene-1,4-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 302.7±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 25.52
ACD/KOC (pH 5.5): 294.23
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.26
ACD/KOC (pH 7.4): 556.29
Polar Surface Area: 108 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 246.5±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-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):  10.36
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0259
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8783  (months      )
   Biowin4 (Primary Survey Model) :   2.8035  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5676
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8979
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  2.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6656 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.127E+004
      Log Koc:  4.495 

 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 = 1.931 (BCF = 85.33)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+012  hours   (6.444E+010 days)
    Half-Life from Model Lake : 1.687E+013  hours   (7.029E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.65e-007       1.27         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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