ChemSpider 2D Image | N-(2-Hydroxyethyl)-4-[4-(4-morpholinyl)-1-phthalazinyl]benzamide | C21H22N4O3

N-(2-Hydroxyethyl)-4-[4-(4-morpholinyl)-1-phthalazinyl]benzamide

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID1471466

More details:






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

Benzamide, N-(2-hydroxyethyl)-4-[4-(4-morpholinyl)-1-phthalazinyl]- [ACD/Index Name]
N-(2-Hydroxyéthyl)-4-[4-(4-morpholinyl)-1-phtalazinyl]benzamide [French] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-4-[4-(4-morpholinyl)-1-phthalazinyl]benzamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-4-[4-(4-morpholinyl)-1-phthalazinyl]benzamide [ACD/IUPAC Name]
N-(2-hydroxyethyl)-4-[4-(morpholin-4-yl)phthalazin-1-yl]benzamide
330834-43-0 [RN]
AC1LZ3SH
AGN-PC-0KA91N
N-(2-hydroxyethyl)[4-(4-morpholin-4-ylphthalazinyl)phenyl]carboxamide
N-(2-hydroxyethyl)-4-(4-morpholin-4-ylphthalazin-1-yl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2520/0107098 [DBID]
BAS 02054812 [DBID]
BIM-0011923.P001 [DBID]
CBMicro_011962 [DBID]
ChemDiv1_006027 [DBID]
MLS000110326 [DBID]
SMR000106256 [DBID]
ZINC02292303 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 709.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.6±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 132.02
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.26
ACD/KOC (pH 7.4): 157.62
Polar Surface Area: 88 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 293.0±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-018  (Modified Grain method)
    Subcooled liquid VP: 1.51E-015 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):  129.3
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0039e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.893E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -20.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3836
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2052  (months      )
   Biowin4 (Primary Survey Model) :   3.3389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0342
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1226
 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):  2.01E-013 Pa (1.51E-015 mm Hg)
  Log Koa (Koawin est  ): 22.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+007 
       Octanol/air (Koa) model:  3.36E+009 
   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 = 117.0026 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.097 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    :  423.3
      Log Koc:  2.627 

 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 = 0.009 (BCF = 1.021)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+019  hours   (4.607E+017 days)
    Half-Life from Model Lake : 1.206E+020  hours   (5.026E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.04e-006       2.19         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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