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

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

  • Molecular FormulaC18H18N4O2
  • Average mass322.361 Da
  • Monoisotopic mass322.142975 Da
  • ChemSpider ID570548

More details:

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

Benzamide, N-(2-hydroxyethyl)-4-[(4-methyl-1-phthalazinyl)amino]- [ACD/Index Name]
N-(2-Hydroxyéthyl)-4-[(4-méthyl-1-phtalazinyl)amino]benzamide [French] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-4-[(4-methyl-1-phthalazinyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)-4-[(4-methyl-1-phthalazinyl)amino]benzamide [ACD/IUPAC Name]
N-(2-hydroxyethyl)-4-[(4-methylphthalazin-1-yl)amino]benzamide
337925-40-3 [RN]
N-(2-hydroxyethyl){4-[(4-methylphthalazinyl)amino]phenyl}carboxamide
N-(2-Hydroxy-ethyl)-4-(4-methyl-phthalazin-1-ylamino)-benzamide

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

ChemDiv1_004807 [DBID]
EU-0039105 [DBID]
MLS000029181 [DBID]
SMR000010505 [DBID]
ZINC02288808 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 644.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.9±3.0 kJ/mol
    Flash Point: 343.7±31.5 °C
    Index of Refraction: 1.690
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 12.77
    ACD/KOC (pH 5.5): 188.35
    ACD/LogD (pH 7.4): 2.03
    ACD/BCF (pH 7.4): 20.34
    ACD/KOC (pH 7.4): 300.05
    Polar Surface Area: 87 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 64.9±3.0 dyne/cm
    Molar Volume: 246.7±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-016  (Modified Grain method)
    Subcooled liquid VP: 1.63E-013 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):  159.2
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24190 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.220E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -18.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7839
   Biowin2 (Non-Linear Model)     :   0.7131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9601
 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):  2.17E-011 Pa (1.63E-013 mm Hg)
  Log Koa (Koawin est  ): 21.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+005 
       Octanol/air (Koa) model:  2.61E+008 
   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 = 187.8077 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 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    :  178.4
      Log Koc:  2.251 

 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 = 0.233 (BCF = 1.71)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.982E+017  hours   (1.659E+016 days)
    Half-Life from Model Lake : 4.344E+018  hours   (1.81E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       2.39e-007       1.37         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement