ChemSpider 2D Image | 5-Benzyl-6-chloro-N,N-diethyl-2-methyl-4-pyrimidinamine | C16H20ClN3

5-Benzyl-6-chloro-N,N-diethyl-2-methyl-4-pyrimidinamine

  • Molecular FormulaC16H20ClN3
  • Average mass289.803 Da
  • Monoisotopic mass289.134583 Da
  • ChemSpider ID4984284

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

4-Pyrimidinamine, 6-chloro-N,N-diethyl-2-methyl-5-(phenylmethyl)- [ACD/Index Name]
5-Benzyl-6-chlor-N,N-diethyl-2-methyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
5-Benzyl-6-chloro-N,N-diethyl-2-methyl-4-pyrimidinamine [ACD/IUPAC Name]
5-Benzyl-6-chloro-N,N-diéthyl-2-méthyl-4-pyrimidinamine [French] [ACD/IUPAC Name]
(5-Benzyl-6-chloro-2-methyl-pyrimidin-4-yl)-diethyl-amine
[500156-07-0]
[6-chloro-2-methyl-5-benzylpyrimidin-4-yl]diethylamine
500156-07-0 [RN]
5-benzyl-6-chloro-N,N-diethyl-2-methylpyrimidin-4-amine
https://mcule.com/MCULE-8493839896
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06503910 [DBID]
ZINC04575288 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 417.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.2±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3821.65
ACD/KOC (pH 5.5): 12597.48
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 3993.04
ACD/KOC (pH 7.4): 13162.43
Polar Surface Area: 29 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 254.5±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  1.842
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.940E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -4.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4593
   Biowin2 (Non-Linear Model)     :   0.0838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9696  (months      )
   Biowin4 (Primary Survey Model) :   2.8441  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1022
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5007
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.000566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.0433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3004 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5819
      Log Koc:  3.765 

 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 = 2.801 (BCF = 632.6)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2653  hours   (110.5 days)
    Half-Life from Model Lake : 2.908E+004  hours   (1212 days)

 Removal In Wastewater Treatment:
    Total removal:              58.64  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0949          4.12         1000       
   Water     11.4            1.44e+003    1000       
   Soil      75.9            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 1.89e+003 hr




                    

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