ChemSpider 2D Image | (5R)-8-(4-Aminophenyl)-5-methyl-N-propyl[1,3]dioxolo[4,5-g]phthalazine-6(5H)-carboxamide | C20H22N4O3

(5R)-8-(4-Aminophenyl)-5-methyl-N-propyl[1,3]dioxolo[4,5-g]phthalazine-6(5H)-carboxamide

  • Molecular FormulaC20H22N4O3
  • Average mass366.414 Da
  • Monoisotopic mass366.169189 Da
  • ChemSpider ID5037044
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5R)-8-(4-Aminophényl)-5-méthyl-N-propyl[1,3]dioxolo[4,5-g]phtalazine-6(5H)-carboxamide [French] [ACD/IUPAC Name]
(5R)-8-(4-Aminophenyl)-5-methyl-N-propyl[1,3]dioxolo[4,5-g]phthalazin-6(5H)-carboxamid [German] [ACD/IUPAC Name]
(5R)-8-(4-Aminophenyl)-5-methyl-N-propyl[1,3]dioxolo[4,5-g]phthalazine-6(5H)-carboxamide [ACD/IUPAC Name]
1,3-Dioxolo[4,5-g]phthalazine-6(5H)-carboxamide, 8-(4-aminophenyl)-5-methyl-N-propyl-, (5R)- [ACD/Index Name]

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

NCGC00024904-01 [DBID]
Tocris-0961 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.74
ACD/KOC (pH 5.5): 418.02
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.04
ACD/KOC (pH 7.4): 434.67
Polar Surface Area: 89 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 265.9±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-012  (Modified Grain method)
    Subcooled liquid VP: 9.31E-010 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):  12.79
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -15.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6032
   Biowin2 (Non-Linear Model)     :   0.5975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1382  (months      )
   Biowin4 (Primary Survey Model) :   3.3649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0137
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1476
 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):  1.24E-007 Pa (9.31E-010 mm Hg)
  Log Koa (Koawin est  ): 18.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.2 
       Octanol/air (Koa) model:  5.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4170 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.209E+004
      Log Koc:  4.344 

 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 = 1.631 (BCF = 42.78)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+014  hours   (4.324E+012 days)
    Half-Life from Model Lake : 1.132E+015  hours   (4.717E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       8.34e-008       1.28         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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