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Search term: MF = 'C_{16}H_{20}N_{4}O'
ChemSpider 2D Image | N-[2-(4-Morpholinyl)ethyl]-6-phenyl-3-pyridazinamine | C16H20N4O

N-[2-(4-Morpholinyl)ethyl]-6-phenyl-3-pyridazinamine

  • Molecular FormulaC16H20N4O
  • Average mass284.356 Da
  • Monoisotopic mass284.163696 Da
  • ChemSpider ID188963

More details:

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

4-Morpholineethanamine, N-(6-phenyl-3-pyridazinyl)- [ACD/Index Name]
N-[2-(4-Morpholinyl)ethyl]-6-phenyl-3-pyridazinamin [German] [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)ethyl]-6-phenyl-3-pyridazinamine [ACD/IUPAC Name]
N-[2-(4-Morpholinyl)éthyl]-6-phényl-3-pyridazinamine [French] [ACD/IUPAC Name]
(2-morpholin-4-ylethyl)(6-phenylpyridazin-3-yl)amine
(2-Morpholin-4-yl-ethyl)-(6-phenyl-pyridazin-3-yl)-amine
40064-52-6 [RN]
CHEMBL151417
CHEMBL544887
N-(2-morpholin-4-ylethyl)-6-phenylpyridazin-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC382464 [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: 533.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.6±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 82.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.94
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 11.35
    ACD/KOC (pH 7.4): 182.73
    Polar Surface Area: 50 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 241.7±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) =  1.50
    Log Kow (Exper. database match) =  1.85
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-009  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  4053
       log Kow used: 1.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9449e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.720E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (exp database)
  Log Kaw used:  -13.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.351
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0461
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1944  (months      )
   Biowin4 (Primary Survey Model) :   3.0362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1396
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6517
 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):  3.28E-005 Pa (2.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.351
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0915 
       Octanol/air (Koa) model:  551 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.1692 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  455.6
      Log Koc:  2.659 

 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 = 0.725 (BCF = 5.303)
       log Kow used: 1.85 (expkow database)

 Volatilization from Water:
    Henry LC:  7.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+012  hours   (5.336E+010 days)
    Half-Life from Model Lake : 1.397E+013  hours   (5.821E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.39e-008       1.52         1000       
   Water     26.5            1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  0.089           1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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