ChemSpider 2D Image | 2-Methoxy-N-methyl-5-[(4-methyl-1-phthalazinyl)amino]benzamide | C18H18N4O2

2-Methoxy-N-methyl-5-[(4-methyl-1-phthalazinyl)amino]benzamide

  • Molecular FormulaC18H18N4O2
  • Average mass322.361 Da
  • Monoisotopic mass322.142975 Da
  • ChemSpider ID1163657

More details:






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

2-Méthoxy-N-méthyl-5-[(4-méthyl-1-phtalazinyl)amino]benzamide [French] [ACD/IUPAC Name]
2-Methoxy-N-methyl-5-[(4-methyl-1-phthalazinyl)amino]benzamid [German] [ACD/IUPAC Name]
2-Methoxy-N-methyl-5-[(4-methyl-1-phthalazinyl)amino]benzamide [ACD/IUPAC Name]
Benzamide, 2-methoxy-N-methyl-5-[(4-methyl-1-phthalazinyl)amino]- [ACD/Index Name]
2-Methoxy-N-methyl-5-(4-methyl-2H-phthalazin-1-ylideneamino)-benzamide
2-Methoxy-N-methyl-5-(4-methyl-phthalazin-1-ylamino)-benzamide
2-methoxy-N-methyl-5-[(4-methylphthalazin-1-yl)amino]benzamide
2-methoxy-N-methyl-5-{[(1Z)-4-methylphthalazin-1(2H)-ylidene]amino}benzamide
497247-28-6 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)

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

EU-0080726 [DBID]
MLS000555607 [DBID]
SMR000147324 [DBID]
ZINC00091895 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.5±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 15.77
ACD/KOC (pH 5.5): 201.13
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.68
ACD/KOC (pH 7.4): 429.60
Polar Surface Area: 76 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 256.7±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-012  (Modified Grain method)
    Subcooled liquid VP: 5.27E-010 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):  20.01
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  670.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.727E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7571
   Biowin2 (Non-Linear Model)     :   0.8850
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1646  (months      )
   Biowin4 (Primary Survey Model) :   3.4883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0171
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0305
 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):  7.03E-008 Pa (5.27E-010 mm Hg)
  Log Koa (Koawin est  ): 18.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.7 
       Octanol/air (Koa) model:  2.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1602 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.281 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    :  1260
      Log Koc:  3.100 

 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 = 1.695 (BCF = 49.54)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+014  hours   (1.36E+013 days)
    Half-Life from Model Lake : 3.561E+015  hours   (1.484E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       4.45e-008       2.56         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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