ChemSpider 2D Image | 6-Chloro-5-(4-ethoxybenzyl)-N,N-dimethyl-2-(methylsulfanyl)-4-pyrimidinamine | C16H20ClN3OS

6-Chloro-5-(4-ethoxybenzyl)-N,N-dimethyl-2-(methylsulfanyl)-4-pyrimidinamine

  • Molecular FormulaC16H20ClN3OS
  • Average mass337.867 Da
  • Monoisotopic mass337.101563 Da
  • ChemSpider ID646649

More details:

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

[6-Chloro-5-(4-ethoxy-benzyl)-2-methylsulfanyl-pyrimidin-4-yl]-dimethyl-amine
4-Pyrimidinamine, 6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-(methylthio)- [ACD/Index Name]
6-Chlor-5-(4-ethoxybenzyl)-N,N-dimethyl-2-(methylsulfanyl)-4-pyrimidinamin [German] [ACD/IUPAC Name]
6-Chloro-5-(4-ethoxybenzyl)-N,N-dimethyl-2-(methylsulfanyl)-4-pyrimidinamine [ACD/IUPAC Name]
6-Chloro-5-(4-éthoxybenzyl)-N,N-diméthyl-2-(méthylsulfanyl)-4-pyrimidinamine [French] [ACD/IUPAC Name]
6-chloro-5-(4-ethoxybenzyl)-N,N-dimethyl-2-(methylsulfanyl)pyrimidin-4-amine
23994-34-5 [RN]
6-chloro-5-[(4-ethoxyphenyl)methyl]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine

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

BAS 01579195 [DBID]
EU-0075574 [DBID]
MLS000563942 [DBID]
SMR000177018 [DBID]
ZINC00175932 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 485.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.6±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 93.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.52
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3761.67
    ACD/KOC (pH 5.5): 12613.46
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3762.18
    ACD/KOC (pH 7.4): 12615.17
    Polar Surface Area: 64 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 56.0±5.0 dyne/cm
    Molar Volume: 270.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-008  (Modified Grain method)
    Subcooled liquid VP: 1.88E-006 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):  0.6671
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.199E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -6.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8582  (months      )
   Biowin4 (Primary Survey Model) :   2.9155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1482
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2588
 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):  0.000251 Pa (1.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.012 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.302 
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  0.6 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.6978 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3954
      Log Koc:  3.597 

 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 = 2.943 (BCF = 877.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.257E+004  hours   (2607 days)
    Half-Life from Model Lake : 6.827E+005  hours   (2.845E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0229          1.22         1000       
   Water     9.9             1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


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