ChemSpider 2D Image | N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-4-oxo-3-pentyl-3,4-dihydro-1-phthalazinecarboxamide | C24H32N6O4

N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-4-oxo-3-pentyl-3,4-dihydro-1-phthalazinecarboxamide

  • Molecular FormulaC24H32N6O4
  • Average mass468.549 Da
  • Monoisotopic mass468.248505 Da
  • ChemSpider ID1884285

More details:






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

1-Phthalazinecarboxamide, N-(6-amino-1-butyl-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-N-ethyl-3,4-dihydro-4-oxo-3-pentyl- [ACD/Index Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-éthyl-4-oxo-3-pentyl-3,4-dihydro-1-phtalazinecarboxamide [French] [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-4-oxo-3-pentyl-3,4-dihydro-1-phthalazincarboxamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-ethyl-4-oxo-3-pentyl-3,4-dihydro-1-phthalazinecarboxamide [ACD/IUPAC Name]

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

ZINC03411019 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.635
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.69
ACD/KOC (pH 5.5): 260.27
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 15.72
ACD/KOC (pH 7.4): 245.01
Polar Surface Area: 128 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 358.1±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  794.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-020  (Modified Grain method)
    Subcooled liquid VP: 4.56E-016 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):  3.057
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.793E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -18.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.706
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1053
   Biowin2 (Non-Linear Model)     :   0.9790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0925
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6025
 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):  6.08E-014 Pa (4.56E-016 mm Hg)
  Log Koa (Koawin est  ): 21.706
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.93E+007 
       Octanol/air (Koa) model:  1.25E+009 
   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 =  85.5203 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5.675E+004
      Log Koc:  4.754 

 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 = 1.617 (BCF = 41.44)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.576E+017  hours   (1.073E+016 days)
    Half-Life from Model Lake :  2.81E+018  hours   (1.171E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.000233        2.95         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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