ChemSpider 2D Image | 4-{4-[(2,4-Dimethylphenyl)amino]-1-phthalazinyl}-N-(2-hydroxyethyl)benzamide | C25H24N4O2

4-{4-[(2,4-Dimethylphenyl)amino]-1-phthalazinyl}-N-(2-hydroxyethyl)benzamide

  • Molecular FormulaC25H24N4O2
  • Average mass412.484 Da
  • Monoisotopic mass412.189911 Da
  • ChemSpider ID1293040

More details:

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

4-{4-[(2,4-Diméthylphényl)amino]-1-phtalazinyl}-N-(2-hydroxyéthyl)benzamide [French] [ACD/IUPAC Name]
4-{4-[(2,4-Dimethylphenyl)amino]-1-phthalazinyl}-N-(2-hydroxyethyl)benzamid [German] [ACD/IUPAC Name]
4-{4-[(2,4-Dimethylphenyl)amino]-1-phthalazinyl}-N-(2-hydroxyethyl)benzamide [ACD/IUPAC Name]
4-{4-[(2,4-dimethylphenyl)amino]phthalazin-1-yl}-N-(2-hydroxyethyl)benzamide
benzamide, 4-[(4Z)-4-[(2,4-dimethylphenyl)imino]-3,4-dihydro-1-phthalazinyl]-N-(2-hydroxyethyl)-
Benzamide, 4-[4-[(2,4-dimethylphenyl)amino]-1-phthalazinyl]-N-(2-hydroxyethyl)- [ACD/Index Name]
(4-{4-[(2,4-dimethylphenyl)amino]phthalazinyl}phenyl)-N-(2-hydroxyethyl)carboxamide
361999-51-1 [RN]
4-[4-(2,4-dimethylanilino)phthalazin-1-yl]-N-(2-hydroxyethyl)benzamide
4-[4-(2,4-Dimethyl-phenylamino)-phthalazin-1-yl]-N-(2-hydroxy-ethyl)-benzamide
More...

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

A2519/0107045 [DBID]
BIM-0010623.P001 [DBID]
CBMicro_010841 [DBID]
ChemDiv1_006159 [DBID]
ZINC01820247 [DBID]
ZINC01820248 [DBID]
ZINC02294424 [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: 697.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 375.7±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 367.46
ACD/KOC (pH 5.5): 2260.95
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 443.34
ACD/KOC (pH 7.4): 2727.78
Polar Surface Area: 87 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 328.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  708.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-020  (Modified Grain method)
    Subcooled liquid VP: 5.03E-017 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):  0.7808
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.832 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.231E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -20.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.5517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1087  (months      )
   Biowin4 (Primary Survey Model) :   3.3420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1128
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6181
 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):  6.71E-015 Pa (5.03E-017 mm Hg)
  Log Koa (Koawin est  ): 24.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E+008 
       Octanol/air (Koa) model:  3.53E+011 
   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 = 239.3677 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 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    :  1.114E+004
      Log Koc:  4.047 

 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 = 1.820 (BCF = 66.08)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.309E+018  hours   (2.212E+017 days)
    Half-Life from Model Lake : 5.791E+019  hours   (2.413E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       4.4e-005        1.07         1000       
   Water     8.34            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement