ChemSpider 2D Image | RPL-554 | C26H31N5O4

RPL-554

  • Molecular FormulaC26H31N5O4
  • Average mass477.555 Da
  • Monoisotopic mass477.237610 Da
  • ChemSpider ID8110374
  • Double-bond stereo - Double-bond stereo


More details:






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

1-{2-[(2E)-2-(Mesitylimino)-9,10-dimethoxy-4-oxo-6,7-dihydro-2H-pyrimido[6,1-a]isochinolin-3(4H)-yl]ethyl}harnstoff [German] [ACD/IUPAC Name]
1-{2-[(2E)-2-(Mésitylimino)-9,10-diméthoxy-4-oxo-6,7-dihydro-2H-pyrimido[6,1-a]isoquinoléin-3(4H)-yl]éthyl}urée [French] [ACD/IUPAC Name]
1-{2-[(2E)-2-(Mesitylimino)-9,10-dimethoxy-4-oxo-6,7-dihydro-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl]ethyl}urea [ACD/IUPAC Name]
298680-25-8 [RN]
3E3D8T1GIX
Ensifentrine
RPL-554 [Wiki]
Urea, N-[2-[(2E)-6,7-dihydro-9,10-dimethoxy-4-oxo-2-[(2,4,6-trimethylphenyl)imino]-2H-pyrimido[6,1-a]isoquinolin-3(4H)-yl]ethyl]- [ACD/Index Name]
(2-[(2E)-9,10-DIMETHOXY-4-OXO-2-[(2,4,6-TRIMETHYLPHENYL)IMINO]-2H,3H,4H,6H,7H-PYRIMIDO[4,3-A]ISOQUINOLIN-3-YL]ETHYL)UREA
{2-[(2E)-9,10-dimethoxy-4-oxo-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-3-yl]ethyl}urea
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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: 131.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 14.50
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 6.39
ACD/KOC (pH 7.4): 51.27
Polar Surface Area: 109 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 47.7±7.0 dyne/cm
Molar Volume: 367.6±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-015  (Modified Grain method)
    Subcooled liquid VP: 2.71E-012 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):  1.384
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.635E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -23.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0027
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7282  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0910
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7274
 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):  3.61E-010 Pa (2.71E-012 mm Hg)
  Log Koa (Koawin est  ): 26.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+003 
       Octanol/air (Koa) model:  1.13E+014 
   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 = 154.9973 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  5.83E+005
      Log Koc:  5.766 

 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 = 1.876 (BCF = 75.21)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+022  hours   (4.48E+020 days)
    Half-Life from Model Lake : 1.173E+023  hours   (4.887E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       1.49e-013       1.47         1000       
   Water     5.22            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.374           3.89e+004    0          
     Persistence Time: 7.33e+003 hr




                    

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