ChemSpider 2D Image | (5R)-6-[4-(Benzylamino)-7-quinazolinyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone | C20H19N5O

(5R)-6-[4-(Benzylamino)-7-quinazolinyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC20H19N5O
  • Average mass345.398 Da
  • Monoisotopic mass345.158966 Da
  • ChemSpider ID8840562

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-6-[4-(Benzylamino)-7-chinazolinyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
(5R)-6-[4-(Benzylamino)-7-quinazolinyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
(5R)-6-[4-(Benzylamino)-7-quinazolinyl]-5-méthyl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
(5R)-6-[4-(benzylamino)quinazolin-7-yl]-5-methyl-4,5-dihydropyridazin-3(2H)-one
3(2H)-Pyridazinone, 4,5-dihydro-5-methyl-6-[4-[(phenylmethyl)amino]-7-quinazolinyl]-, (5R)- [ACD/Index Name]
(R)-6-(4-Benzylamino-quinazolin-7-yl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.698
Molar Refractivity: 100.5±0.5 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): 1.66
ACD/BCF (pH 5.5): 6.38
ACD/KOC (pH 5.5): 71.25
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 49.68
ACD/KOC (pH 7.4): 555.00
Polar Surface Area: 79 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 260.4±7.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.23E-011 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):  6.577
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.191E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -15.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4774
   Biowin2 (Non-Linear Model)     :   0.1188
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4223
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2499
 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):  6.97E-009 Pa (5.23E-011 mm Hg)
  Log Koa (Koawin est  ): 19.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  430 
       Octanol/air (Koa) model:  3.13E+006 
   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 =  48.8325 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.628 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    :  3.004E+005
      Log Koc:  5.478 

 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 = 2.006 (BCF = 101.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+014  hours   (7.289E+012 days)
    Half-Life from Model Lake : 1.908E+015  hours   (7.952E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.41e-006       5.26         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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