ChemSpider 2D Image | 2-(3-Butyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[2-(diethylamino)ethyl]acetamide | C20H30N4O2

2-(3-Butyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[2-(diethylamino)ethyl]acetamide

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID1424080

More details:






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

1-Phthalazineacetamide, 3-butyl-N-[2-(diethylamino)ethyl]-3,4-dihydro-4-oxo- [ACD/Index Name]
2-(3-Butyl-4-oxo-3,4-dihydro-1-phtalazinyl)-N-[2-(diéthylamino)éthyl]acétamide [French] [ACD/IUPAC Name]
2-(3-Butyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[2-(diethylamino)ethyl]acetamid [German] [ACD/IUPAC Name]
2-(3-Butyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[2-(diethylamino)ethyl]acetamide [ACD/IUPAC Name]
2-(3-butyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-[2-(diethylamino)ethyl]acetamide
2-(3-butyl-4-oxophthalazin-1-yl)-N-[2-(diethylamino)ethyl]acetamide
282108-56-9 [RN]
c20h30n4o2

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

BIM-0025342.P001 [DBID]
CBMicro_025287 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.65
Polar Surface Area: 65 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 320.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.15E-009 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):  14.78
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.69 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 :   9.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -12.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6902
   Biowin2 (Non-Linear Model)     :   0.5573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1169
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5369
 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):  1.53E-007 Pa (1.15E-009 mm Hg)
  Log Koa (Koawin est  ): 15.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.6 
       Octanol/air (Koa) model:  676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.8180 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.908E+004
      Log Koc:  4.691 

 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 = 1.618 (BCF = 41.5)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+011  hours   (5.087E+009 days)
    Half-Life from Model Lake : 1.332E+012  hours   (5.549E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       8.48e-005       1.95         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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