ChemSpider 2D Image | N-Benzyl-5-[(E)-(benzylimino)methyl]-2-chloro-6-methyl-4-pyrimidinamine | C20H19ClN4

N-Benzyl-5-[(E)-(benzylimino)methyl]-2-chloro-6-methyl-4-pyrimidinamine

  • Molecular FormulaC20H19ClN4
  • Average mass350.845 Da
  • Monoisotopic mass350.129822 Da
  • ChemSpider ID2359823

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Pyrimidinamine, 2-chloro-6-methyl-N-(phenylmethyl)-5-[(E)-[(phenylmethyl)imino]methyl]- [ACD/Index Name]
N-Benzyl-5-[(E)-(benzylimino)methyl]-2-chlor-6-methyl-4-pyrimidinamin [German] [ACD/IUPAC Name]
N-Benzyl-5-[(E)-(benzylimino)methyl]-2-chloro-6-methyl-4-pyrimidinamine [ACD/IUPAC Name]
N-Benzyl-5-[(E)-(benzylimino)méthyl]-2-chloro-6-méthyl-4-pyrimidinamine [French] [ACD/IUPAC Name]
Benzyl-[5-(benzylimino-methyl)-2-chloro-6-methyl-pyrimidin-4-yl]-amine
N-BENZYL-5-[(1E)-(BENZYLIMINO)METHYL]-2-CHLORO-6-METHYLPYRIMIDIN-4-AMINE

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

BAS 00404213 [DBID]
ZINC03093376 [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: 542.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5003.98
ACD/KOC (pH 5.5): 15469.71
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5007.20
ACD/KOC (pH 7.4): 15479.67
Polar Surface Area: 50 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 296.2±7.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-009  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  5.307
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -10.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4752
   Biowin2 (Non-Linear Model)     :   0.1518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0514  (months      )
   Biowin4 (Primary Survey Model) :   3.0091  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4807
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7153
 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):  2.17E-005 Pa (1.63E-007 mm Hg)
  Log Koa (Koawin est  ): 14.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  26.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.833 
       Mackay model           :  0.917 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5064 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.799E+005
      Log Koc:  5.255 

 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 = 2.061 (BCF = 115.1)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+009  hours   (5.21E+007 days)
    Half-Life from Model Lake : 1.364E+010  hours   (5.684E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       3.43e-005       7.9          1000       
   Water     9.05            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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