ChemSpider 2D Image | minaprine | C17H22N4O

minaprine

  • Molecular FormulaC17H22N4O
  • Average mass298.383 Da
  • Monoisotopic mass298.179352 Da
  • ChemSpider ID4054

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

(3Z)-4-Methyl-N-[2-(4-morpholinyl)ethyl]-6-phenyl-3(2H)-pyridazinimin [German] [ACD/IUPAC Name]
(3Z)-4-Methyl-N-[2-(4-morpholinyl)ethyl]-6-phenyl-3(2H)-pyridazinimine [ACD/IUPAC Name]
(3Z)-4-Méthyl-N-[2-(4-morpholinyl)éthyl]-6-phényl-3(2H)-pyridazinimine [French] [ACD/IUPAC Name]
247-329-8 [EINECS]
25905-77-5 [RN]
3503
4-Methyl-N-[2-(4-morpholinyl)ethyl]-6-phenyl-3-pyridazinamin [German] [ACD/IUPAC Name]
4-Methyl-N-[2-(4-morpholinyl)ethyl]-6-phenyl-3-pyridazinamine [ACD/IUPAC Name]
4-Méthyl-N-[2-(4-morpholinyl)éthyl]-6-phényl-3-pyridazinamine [French] [ACD/IUPAC Name]
4-Methyl-N-[2-(morpholin-4-yl)ethyl]-6-phenylpyridazin-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00U7GX0NLM [DBID]
Ag 620 [DBID]
AGR 620 [DBID]
CB 30038 [DBID]
DivK1c_000063 [DBID]
KBio1_000063 [DBID]
KBio2_001814 [DBID]
KBio2_004382 [DBID]
KBio2_006950 [DBID]
KBio3_002409 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.67
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 19.05
ACD/KOC (pH 7.4): 265.43
Polar Surface Area: 50 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 258.0±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) =  2.05
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    MP  (exp database):  122 deg C
    Subcooled liquid VP: 1.26E-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):  2360
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8608e+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 :   8.51E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.279E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -13.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0019
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0885  (months      )
   Biowin4 (Primary Survey Model) :   2.9475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1481
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9281
 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):  1.68E-005 Pa (1.26E-007 mm Hg)
  Log Koa (Koawin est  ): 15.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.866 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.4194 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.9 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  753.3
      Log Koc:  2.877 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  8.51E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+012  hours   (4.952E+010 days)
    Half-Life from Model Lake : 1.296E+013  hours   (5.402E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       1.34e-008       1.53         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr




                    

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