ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)acetamide | C20H17N3O4

N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)acetamide

  • Molecular FormulaC20H17N3O4
  • Average mass363.367 Da
  • Monoisotopic mass363.121918 Da
  • ChemSpider ID2493476

More details:

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

1(6H)-Pyridazineacetamide, N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-3-phenyl- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-2-(6-oxo-3-phényl-1(6H)-pyridazinyl)acétamide [French] [ACD/IUPAC Name]
2-(6-keto-3-phenyl-pyridazin-1-yl)-N-piperonyl-acetamide
898214-70-5 [RN]
N-(1,3-benzodioxol-5-ylmethyl)-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)acetamide
N-Benzo[1,3]dioxol-5-ylmethyl-2-(6-oxo-3-phenyl-6H-pyridazin-1-yl)-acetamide

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

ChemDiv2_008165 [DBID]
EU-0031010 [DBID]
MLS000096236 [DBID]
SMR000032184 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.13
ACD/KOC (pH 5.5): 219.86
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.13
ACD/KOC (pH 7.4): 219.86
Polar Surface Area: 80 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 268.1±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-013  (Modified Grain method)
    Subcooled liquid VP: 9.57E-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):  18.42
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.216E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1766
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2477  (months      )
   Biowin4 (Primary Survey Model) :   3.6880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2398
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1694
 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):  1.28E-008 Pa (9.57E-011 mm Hg)
  Log Koa (Koawin est  ): 16.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  235 
       Octanol/air (Koa) model:  3.02E+003 
   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 =  91.1861 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  3.006E+004
      Log Koc:  4.478 

 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 = 1.505 (BCF = 32)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.751E+011  hours   (3.229E+010 days)
    Half-Life from Model Lake : 8.455E+012  hours   (3.523E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000123        2.77         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  0.208           1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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