ChemSpider 2D Image | N-{4-[2-(Methylamino)-2-oxoethoxy]phenyl}-4-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzamide | C25H22N4O4

N-{4-[2-(Methylamino)-2-oxoethoxy]phenyl}-4-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzamide

  • Molecular FormulaC25H22N4O4
  • Average mass442.467 Da
  • Monoisotopic mass442.164093 Da
  • ChemSpider ID1082418

More details:






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

Benzamide, 4-(3,4-dihydro-3-methyl-4-oxo-1-phthalazinyl)-N-[4-[2-(methylamino)-2-oxoethoxy]phenyl]- [ACD/Index Name]
N-{4-[2-(Méthylamino)-2-oxoéthoxy]phényl}-4-(3-méthyl-4-oxo-3,4-dihydro-1-phtalazinyl)benzamide [French] [ACD/IUPAC Name]
N-{4-[2-(Methylamino)-2-oxoethoxy]phenyl}-4-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzamid [German] [ACD/IUPAC Name]
N-{4-[2-(Methylamino)-2-oxoethoxy]phenyl}-4-(3-methyl-4-oxo-3,4-dihydro-1-phthalazinyl)benzamide [ACD/IUPAC Name]
4-(3-METHYL-4-OXOPHTHALAZIN-1-YL)-N-{4-[(METHYLCARBAMOYL)METHOXY]PHENYL}BENZAMIDE
701229-53-0 [RN]
AC1LPOJU
AGN-PC-0K35JT
CBKinase1_005748
CBKinase1_018148
More...

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

BAS 07007940 [DBID]
NCGC00101403-01 [DBID]
ZINC01112649 [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: 1.647
Molar Refractivity: 124.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.57
ACD/KOC (pH 5.5): 484.19
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.57
ACD/KOC (pH 7.4): 484.18
Polar Surface Area: 100 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 342.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-018  (Modified Grain method)
    Subcooled liquid VP: 1.58E-014 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):  48.33
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.071E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -18.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0891
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0548  (months      )
   Biowin4 (Primary Survey Model) :   3.6973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0069
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4000
 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):  2.11E-012 Pa (1.58E-014 mm Hg)
  Log Koa (Koawin est  ): 19.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+006 
       Octanol/air (Koa) model:  1.96E+007 
   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 =  44.9694 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.854 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    :  1.691E+004
      Log Koc:  4.228 

 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 = 0.685 (BCF = 4.845)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.381E+016  hours   (2.659E+015 days)
    Half-Life from Model Lake : 6.961E+017  hours   (2.901E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.29e-005       5.71         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr




                    

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