6-Hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-(4-phenyl-2-butanyl)-2,4(1H,3H)-pyrimidinedione

Molecular FormulaC₂₆H₂₉N₃O₆
Average mass479.525 Da
Monoisotopic mass479.205627 Da
ChemSpider ID21355178

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Names and Synonyms

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

2,4(1H,3H)-Pyrimidinedione, 6-hydroxy-3-(1-methyl-3-phenylpropyl)-5-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)- [ACD/Index Name]

6-Hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isochinolin-5-yl)-3-(4-phenyl-2-butanyl)-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]

6-Hydroxy-5-(4-méthoxy-6-méthyl-5,6,7,8-tétrahydro[1,3]dioxolo[4,5-g]isoquinoléin-5-yl)-3-(4-phényl-2-butanyl)-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]

6-Hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-(4-phenyl-2-butanyl)-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]

6-hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-(4-phenylbutan-2-yl)pyrimidine-2,4(1H,3H)-dione

895850-58-5 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	645.7±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	100.1±3.0 kJ/mol
Flash Point:	344.3±34.3 °C
Index of Refraction:	1.661
Molar Refractivity:	126.8±0.5 cm³
#H bond acceptors:	9
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	4.58
ACD/LogD (pH 5.5):	0.91
ACD/BCF (pH 5.5):	1.22
ACD/KOC (pH 5.5):	14.41
ACD/LogD (pH 7.4):	0.06
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	2.06
Polar Surface Area:	104 Å²
Polarizability:	50.3±0.5 10^-24cm³
Surface Tension:	52.7±7.0 dyne/cm
Molar Volume:	343.1±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-020  (Modified Grain method)
    Subcooled liquid VP: 3.02E-017 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):  2.089
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.189E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -21.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3160
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6884  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0417
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3233
 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):  4.03E-015 Pa (3.02E-017 mm Hg)
  Log Koa (Koawin est  ): 24.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+008 
       Octanol/air (Koa) model:  1.45E+012 
   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 = 351.0496 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.937 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  3515
      Log Koc:  3.546 

 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 = 1.704 (BCF = 50.54)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.344E+020  hours   (9.766E+018 days)
    Half-Life from Model Lake : 2.557E+021  hours   (1.065E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       7.43e-007       0.537        1000       
   Water     6.15            4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  0.236           3.89e+004    0          
     Persistence Time: 6.82e+003 hr

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6-Hydroxy-5-(4-methoxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-(4-phenyl-2-butanyl)-2,4(1H,3H)-pyrimidinedione

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