Found 1 result

Search term: NUGLSEBEXURKAI (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[4-(4-morpholinyl)phenyl]acetamide | C21H22N4O3

2-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[4-(4-morpholinyl)phenyl]acetamide

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID4991169

More details:






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

1-Phthalazineacetamide, 3,4-dihydro-3-methyl-N-[4-(4-morpholinyl)phenyl]-4-oxo- [ACD/Index Name]
2-(3-Méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)-N-[4-(4-morpholinyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[4-(4-morpholinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(3-Methyl-4-oxo-3,4-dihydro-1-phthalazinyl)-N-[4-(4-morpholinyl)phenyl]acetamide [ACD/IUPAC Name]
2-(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-N-(4-morpholin-4-yl-phenyl)-acetamide
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-[4-(morpholin-4-yl)phenyl]acetamide
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-morpholin-4-ylphenyl)acetamide
2-(3-METHYL-4-OXOPHTHALAZIN-1-YL)-N-[4-(MORPHOLIN-4-YL)PHENYL]ACETAMIDE
874585-03-2 [RN]
AC1O5W9C
More...

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

ASN 11355192 [DBID]
ZINC04933372 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.659
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 59.63
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.80
ACD/KOC (pH 7.4): 164.07
Polar Surface Area: 74 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 287.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  33.99
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -14.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2249
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0452  (months      )
   Biowin4 (Primary Survey Model) :   3.2094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1760
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3610
 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):  7E-009 Pa (5.25E-011 mm Hg)
  Log Koa (Koawin est  ): 16.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  1.81E+004 
   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 = 171.8197 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2736
      Log Koc:  3.437 

 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 = 1.182 (BCF = 15.21)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+013  hours   (5.186E+011 days)
    Half-Life from Model Lake : 1.358E+014  hours   (5.658E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       1.64e-005       1.49         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement