ChemSpider 2D Image | N-[4-(Benzyloxy)-3-chlorophenyl]-5-[(E)-{[2-(4-morpholinyl)ethoxy]imino}methyl]-4,6-pyrimidinediamine | C24H27ClN6O3

N-[4-(Benzyloxy)-3-chlorophenyl]-5-[(E)-{[2-(4-morpholinyl)ethoxy]imino}methyl]-4,6-pyrimidinediamine

  • Molecular FormulaC24H27ClN6O3
  • Average mass482.963 Da
  • Monoisotopic mass482.183319 Da
  • ChemSpider ID17590029

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Pyrimidinecarboxaldehyde, 4-amino-6-[[3-chloro-4-(phenylmethoxy)phenyl]amino]-, O-[2-(4-morpholinyl)ethyl]oxime [ACD/Index Name]
944341-54-2 [RN]
N-[4-(Benzyloxy)-3-chlorophenyl]-5-[(E)-{[2-(4-morpholinyl)ethoxy]imino}methyl]-4,6-pyrimidinediamine [ACD/IUPAC Name]
N-[4-(Benzyloxy)-3-chlorophényl]-5-[(E)-{[2-(4-morpholinyl)éthoxy]imino}méthyl]-4,6-pyrimidinediamine [French] [ACD/IUPAC Name]
N-[4-(Benzyloxy)-3-chlorphenyl]-5-[(E)-{[2-(4-morpholinyl)ethoxy]imino}methyl]-4,6-pyrimidindiamin [German] [ACD/IUPAC Name]
N4-[4-(benzyloxy)-3-chlorophenyl]-5-[(E)-{[2-(morpholin-4-yl)ethoxy]imino}methyl]pyrimidine-4,6-diamine
(E)-4-Amino-6-((4-(benzyloxy)-3-chlorophenyl)amino)pyrimidine-5-carbaldehyde O-(2-morpholinoethyl) oxime

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.1±34.3 °C
Index of Refraction: 1.641
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 92.21
ACD/KOC (pH 5.5): 383.66
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1474.44
ACD/KOC (pH 7.4): 6134.73
Polar Surface Area: 107 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 359.7±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-014  (Modified Grain method)
    Subcooled liquid VP: 2.32E-011 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):  14.58
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  247.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.82E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -20.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3558  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5531  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7358
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3189
 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):  3.09E-009 Pa (2.32E-011 mm Hg)
  Log Koa (Koawin est  ): 22.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  970 
       Octanol/air (Koa) model:  1.14E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.8354 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.978E+005
      Log Koc:  5.474 

 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 = 0.923 (BCF = 8.378)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.82E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.887E+019  hours   (7.861E+017 days)
    Half-Life from Model Lake : 2.058E+020  hours   (8.576E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       2e-011          1.01         1000       
   Water     20.4            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  0.0957          3.89e+004    0          
     Persistence Time: 3.32e+003 hr

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