ChemSpider 2D Image | Methyl 4-[(4-{4-[(2-hydroxyethyl)carbamoyl]phenyl}-1-phthalazinyl)amino]benzoate | C25H22N4O4

Methyl 4-[(4-{4-[(2-hydroxyethyl)carbamoyl]phenyl}-1-phthalazinyl)amino]benzoate

  • Molecular FormulaC25H22N4O4
  • Average mass442.467 Da
  • Monoisotopic mass442.164093 Da
  • ChemSpider ID2161822

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

4-[(4-{4-[(2-Hydroxyéthyl)carbamoyl]phényl}-1-phtalazinyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[4-[[(2-hydroxyethyl)amino]carbonyl]phenyl]-1-phthalazinyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-[(4-{4-[(2-hydroxyethyl)carbamoyl]phenyl}-1-phthalazinyl)amino]benzoate [ACD/IUPAC Name]
methyl 4-[(4-{4-[(2-hydroxyethyl)carbamoyl]phenyl}phthalazin-1-yl)amino]benzoate
Methyl-4-[(4-{4-[(2-hydroxyethyl)carbamoyl]phenyl}-1-phthalazinyl)amino]benzoat [German] [ACD/IUPAC Name]
361999-40-8 [RN]
4-{4-[4-(2-Hydroxy-ethylcarbamoyl)-phenyl]-phthalazin-1-ylamino}-benzoic acid methyl ester
c25h22n4o4
methyl 4-((4-(4-((2-hydroxyethyl)carbamoyl)phenyl)phthalazin-1-yl)amino)benzoate
methyl 4-[[4-[4-(2-hydroxyethylcarbamoyl)phenyl]phthalazin-1-yl]amino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02054816 [DBID]
BIM-0011819.P001 [DBID]
CBMicro_011662 [DBID]
ChemDiv1_006115 [DBID]
ZINC02298450 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 735.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.6±3.0 kJ/mol
Flash Point: 398.6±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 125.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 145.73
ACD/KOC (pH 5.5): 1210.15
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.67
ACD/KOC (pH 7.4): 1284.34
Polar Surface Area: 113 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 333.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-021  (Modified Grain method)
    Subcooled liquid VP: 7.09E-018 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):  1.695
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -22.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8462
   Biowin2 (Non-Linear Model)     :   0.9374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0674
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8777
 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):  9.45E-016 Pa (7.09E-018 mm Hg)
  Log Koa (Koawin est  ): 25.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E+009 
       Octanol/air (Koa) model:  1.61E+013 
   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 =  89.4859 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.434 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    :  1950
      Log Koc:  3.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.537E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.841  years  
  Kb Half-Life at pH 7:      48.405  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.347 (BCF = 22.25)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.044E+021  hours   (4.349E+019 days)
    Half-Life from Model Lake : 1.139E+022  hours   (4.744E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       2.88e-006       2.87         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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