ChemSpider 2D Image | (5Z)-5-Benzylidene-2-[2-(dimethylamino)ethyl]-6-methyl-4,5-dihydro-3(2H)-pyridazinone | C16H21N3O

(5Z)-5-Benzylidene-2-[2-(dimethylamino)ethyl]-6-methyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC16H21N3O
  • Average mass271.357 Da
  • Monoisotopic mass271.168457 Da
  • ChemSpider ID4952520
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-Benzyliden-2-[2-(dimethylamino)ethyl]-6-methyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
(5Z)-5-Benzylidene-2-[2-(dimethylamino)ethyl]-6-methyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
(5Z)-5-Benzylidène-2-[2-(diméthylamino)éthyl]-6-méthyl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
3(2H)-Pyridazinone, 2-[2-(dimethylamino)ethyl]-4,5-dihydro-6-methyl-5-(phenylmethylene)-, (5Z)- [ACD/Index Name]
(5Z)-5-BENZYLIDENE-2-(2-DIMETHYLAMINOETHYL)-6-METHYL-PYRIDAZIN-3-ONE
117027-28-8 [RN]
2-(2-dimethylaminoethyl)-5-benzylidene-6-methyl-3-pyridazinone
3(2H)-Pyridazinone, 2-(2-(dimethylamino)ethyl)-4,5-dihydro-6-methyl-5-(phenylmethylene)-
DBMP

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

Density: 1.1±0.1 g/cm3
Boiling Point: 402.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 197.3±31.5 °C
Index of Refraction: 1.562
Molar Refractivity: 82.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): -0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.49
Polar Surface Area: 36 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 38.6±7.0 dyne/cm
Molar Volume: 254.1±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-007  (Modified Grain method)
    Subcooled liquid VP: 3.58E-006 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):  96.31
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  999.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.523E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5412
   Biowin2 (Non-Linear Model)     :   0.2195
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1731  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0129
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8780
 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):  0.000477 Pa (3.58E-006 mm Hg)
  Log Koa (Koawin est  ): 12.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.185 
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.5247 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.5E+004
      Log Koc:  4.398 

 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 = 1.347 (BCF = 22.24)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.48E+008  hours   (2.283E+007 days)
    Half-Life from Model Lake : 5.978E+009  hours   (2.491E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.82e-005       0.813        1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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