ChemSpider 2D Image | vatalanib | C20H15ClN4

vatalanib

  • Molecular FormulaC20H15ClN4
  • Average mass346.813 Da
  • Monoisotopic mass346.098511 Da
  • ChemSpider ID133257

More details:



Featured data source



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

1-phthalazinamine, N-(4-chlorophenyl)-4-(4-pyridinylmethyl)- [ACD/Index Name]
212141-54-3 [RN]
N-(4-Chlorophényl)-4-(4-pyridinylméthyl)-1-phtalazinamine [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamine [ACD/IUPAC Name]
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
N-(4-Chlorphenyl)-4-(4-pyridinylmethyl)-1-phthalazinamin [German] [ACD/IUPAC Name]
PTK/ZK
vatalanib [French] [INN]
vatalanib [Spanish] [INN]
More...

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

PTK787 [DBID]
CGP 79787 [DBID]
CGP-79787 [DBID]
CGP-797870 [DBID]
nchembio778-comp1 [DBID]
PTK 787 [DBID]
PTK-787 [DBID]
ZK-232934 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1637
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1637
      no pictogram Axon Medchem 1637
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1637
      Warning Axon Medchem 1637

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 309.3±30.1 °C
Index of Refraction: 1.711
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 852.74
ACD/KOC (pH 5.5): 3595.89
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1661.15
ACD/KOC (pH 7.4): 7004.81
Polar Surface Area: 51 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 260.6±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-011  (Modified Grain method)
    Subcooled liquid VP: 4.13E-009 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):  7.185
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37915 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -12.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0664
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8022  (months      )
   Biowin4 (Primary Survey Model) :   2.9864  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4617
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4699
 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):  5.51E-007 Pa (4.13E-009 mm Hg)
  Log Koa (Koawin est  ): 17.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45 
       Octanol/air (Koa) model:  1.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2585 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.616E+005
      Log Koc:  5.418 

 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 = 3.136 (BCF = 1369)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.31E+011  hours   (9.625E+009 days)
    Half-Life from Model Lake :  2.52E+012  hours   (1.05E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       5.99e-006       3.08         1000       
   Water     6.23            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  18.2            1.3e+004     0          
     Persistence Time: 3.48e+003 hr




                    

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